molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_3001/PM7_reference

Methyl palladium chloride

3,001

0

1

C[Pd].[Cl]

3.1.0

C[Pd].[Cl-]

2024.03.5

C[Pd].[Cl]

20240905

[ "PM7" ]

Methyl palladium chloride D=6.16 DR=PW91D I=5.76 IR=PW91D H=23.17 HR=PW91D

[ 1, 2, 3, 4, 5, 6 ]

[ 46, 6, 17, 1, 1, 1 ]

[ "Pd", "C", "Cl", "H", "H", "H" ]

[ 0, 0, 0, 1.169800043106079, 0, 0, -2.061800003051758, 0, -0.0006000000284984708, 1.3634999990463257, -0.5460000038146973, 1.0020999908447266, 1.3257999420166016, -0.5001000165939331, -1.055299997329712, 1.2515000104904175, 1.2242000102996826, -0.0035000001080334187 ]

[ 1, 2, 1, 2, 5, 1, 2, 6, 1, 2, 4, 1 ]

96.94328

null

PW91D

kJ/mol

5.76

null

PW91D

eV

null

6.16

PW91D

D

-80.826512

kJ/mol

MOPAC_3002/PM7_reference

Methyl palladium fluoride

3,002

0

1

F[Pd].[CH3]

3.1.0

F[Pd].[CH3-]

2024.03.5

[CH3].F[Pd]

20240905

[ "SHIFT=80", "PULAY", "PM7" ]

Methyl palladium fluoride H=2.73 HR=PW91D D=4.63 DR=PW91D I=5.97 IR=PW91D

[ 1, 2, 3, 4, 5, 6 ]

[ 46, 6, 9, 1, 1, 1 ]

[ "Pd", "C", "F", "H", "H", "H" ]

[ 0, 0, 0, 1.9416999816894531, 0, 0, -1.7699999809265137, 0, -0.00009999999747378752, 2.4960999488830566, 0.9225999712944031, -0.018300000578165054, 2.4953999519348145, -0.8058000206947327, 0.4499000012874603, 1.5458999872207642, -0.28839999437332153, -1.0542999505996704 ]

[ 1, 3, 1, 2, 6, 1, 2, 4, 1, 2, 5, 1 ]

11.42232

null

PW91D

kJ/mol

5.97

null

PW91D

eV

null

4.63

PW91D

D

86.897496

kJ/mol

MOPAC_3003/PM7_reference

Methyl pentanoate

3,003

0

1

CCCCC(=O)OC

3.1.0

CCCCC(=O)OC

2024.03.5

CCCCC(=O)OC

20240905

[ "PM7" ]

Methyl pentanoate H=-112.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5289000272750854, 0, 0, 2.0648999214172363, 0, 1.4361000061035156, 3.596100091934204, 0.00009999999747378752, 1.4463000297546387, 4.098499774932861, 0.00009999999747378752, 2.8571999073028564, 5.460000038146973, -0.007300000172108412, 2.8450000286102295, 6.098599910736084, -0.006000000052154064, 4.116199970245361, 3.466099977493286, 0.00570000009611249, 3.8798000812530518, -0.4020000100135803, 0.8845999836921692, 0.507099986076355, -0.40209999680519104, -0.8826000094413757, 0.5105000138282776, -0.39739999175071716, -0.0020000000949949026, -1.020799994468689, 1.9056999683380127, -0.8828999996185303, -0.5501999855041504, 1.905400037765503, 0.8837000131607056, -0.5493000149726868, 1.6797000169754028, 0.8791999816894531, 1.9905999898910522, 1.680400013923645, -0.8794000148773193, 1.9905999898910522, 3.995500087738037, -0.8812000155448914, 0.9003000259399414, 3.994800090789795, 0.8834999799728394, 0.9027000069618225, 5.839099884033203, 0.9038000106811523, 4.668300151824951, 5.807499885559082, -0.8934000134468079, 4.688799858093262, 7.164100170135498, -0.02759999968111515, 3.8603999614715576 ]

[ 1, 11, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 4, 1, 3, 14, 1, 3, 15, 1, 4, 16, 1, 4, 17, 1, 4, 5, 1, 5, 6, 1, 5, 8, 2, 6, 7, 1, 7, 20, 1, 7, 18, 1, 7, 19, 1 ]

-471.5368

null

NIST

kJ/mol

null

-466.206384

kJ/mol

MOPAC_3004/PM7_reference

Methyl pentyl sulfide

3,004

0

1

CCCCCSC

3.1.0

CCCCCSC

2024.03.5

CCCCCSC

20240905

[ "PM7" ]

Methyl pentyl sulfide H=-29.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 16, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "S", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8215999603271484, 0, 0, 2.2000999450683594, 0, 1.8007999658584595, 3.7153000831604004, -0.006399999838322401, 1.9872000217437744, 4.05709981918335, -0.0038999998942017555, 3.48580002784729, 5.578000068664551, -0.012500000186264515, 3.6907999515533447, 5.925600051879883, -0.009399999864399433, 5.179200172424316, -0.4108999967575073, 0.8878999948501587, 0.48899999260902405, -0.4106999933719635, -0.8896999955177307, 0.4860000014305115, -0.33739998936653137, 0.001500000013038516, -1.0441999435424805, 1.7452000379562378, -0.8858000040054321, 2.277600049972534, 1.7520999908447266, 0.8895999789237976, 2.276400089263916, 4.1717000007629395, -0.8937000036239624, 1.5042999982833862, 4.179200172424316, 0.8751999735832214, 1.5009000301361084, 3.6038999557495117, -0.8817999958992004, 3.982100009918213, 3.615799903869629, 0.8837000131607056, 3.9760000705718994, 6.021599769592285, -0.8995000123977661, 3.200200080871582, 6.0320000648498535, 0.866100013256073, 3.1944000720977783, 5.5289998054504395, 0.879800021648407, 5.68179988861084, 5.513999938964844, -0.8877000212669373, 5.689000129699707, 7.01039981842041, -0.018300000578165054, 5.333199977874756 ]

[ 1, 10, 1, 1, 2, 1, 1, 9, 1, 1, 8, 1, 2, 3, 1, 3, 4, 1, 3, 12, 1, 3, 11, 1, 4, 14, 1, 4, 13, 1, 4, 5, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 18, 1, 6, 17, 1, 6, 7, 1, 7, 21, 1, 7, 19, 1, 7, 20, 1 ]

-121.7544

null

NIST

kJ/mol

null

-116.905144

kJ/mol

MOPAC_3005/PM7_reference

Methyl phenyl sulfide

3,005

0

1

CSc1ccccc1

3.1.0

CSc1ccccc1

2024.03.5

CSC1=CC=CC=C1

20240905

[ "PM7" ]

Methyl phenyl sulfide H=23.25 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 6, 16, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "S", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.392199993133545, 0, 0, 2.0954999923706055, 0, 1.2044999599456787, 1.4000999927520752, -0.0005000000237487257, 2.410900115966797, 0.0052999998442828655, -0.0008999999845400453, 2.4195001125335693, -0.6926000118255615, -0.00139999995008111, 1.2138999700546265, -2.45770001411438, -0.0019000000320374966, 1.0981999635696411, -3.0648999214172363, -0.027000000700354576, 2.8118999004364014, -0.5134000182151794, -0.000699999975040555, 3.376300096511841, -2.77020001411438, 0.8665000200271606, 3.371999979019165, -0.531499981880188, 0, -0.9527000188827515, -2.732800006866455, -0.914900004863739, 3.360100030899048, 1.9332000017166138, 0.00019999999494757503, -0.9452000260353088, -4.162799835205078, -0.050599999725818634, 2.7702999114990234, 3.183199882507324, 0.00019999999494757503, 1.2003999948501587, 1.9455000162124634, -0.00009999999747378752, 3.353600025177002 ]

[ 1, 11, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 15, 1, 3, 4, 2, 4, 5, 1, 4, 16, 1, 5, 6, 2, 5, 9, 1, 6, 7, 1, 7, 8, 1, 8, 14, 1, 8, 12, 1, 8, 10, 1 ]

97.278

null

NIST

kJ/mol

null

88.47068

kJ/mol

MOPAC_3006/PM7_reference

Methyl phosphate anion

3,006

-1

1

[O][P-](=O)(OC)O

3.1.0

CO[P+2](=O)([O-])O

2024.03.5

COP(=O)(O)[O]

20240905

[ "CHARGE=-1", "PM7" ]

Methyl phosphate anion H=-288.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 15, 8, 6, 8, 8, 8, 1, 1, 1, 1 ]

[ "P", "O", "C", "O", "O", "O", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.486299991607666, 0, 0, -0.40400001406669617, 0, -2.6630001068115234, -0.8403000235557556, 1.1654000282287598, 0.36250001192092896, -0.5557000041007996, -1.253100037574768, 0.8982999920845032, -0.5281999707221985, -0.6826000213623047, -1.4211000204086304, -0.7925999760627747, -0.7566999793052673, -3.3624000549316406, -1.0281000137329102, 0.9021000266075134, -2.716200113296509, 0.6327999830245972, 0.2442999929189682, -2.929800033569336, 0.0032999999821186066, -2.0660998821258545, 0.6812000274658203 ]

[ 1, 6, 1, 1, 2, 2, 1, 4, 1, 1, 5, 1, 3, 7, 1, 3, 9, 1, 3, 8, 1, 3, 6, 1, 5, 10, 1 ]

-1,207.9208

null

PW91D

kJ/mol

null

-1,183.98832

kJ/mol

MOPAC_3007/PM7_reference

Methyl phosphate

3,007

0

1

COP(=O)(O)O

3.1.0

CO[P+2](=O)(O)O

2024.03.5

COP(=O)(O)O

20240905

[ "PM7" ]

Methyl phosphate H=-247.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 15, 8, 6, 8, 8, 8, 1, 1, 1, 1, 1 ]

[ "P", "O", "C", "O", "O", "O", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4510999917984009, 0, 0, -0.2989000082015991, 0, -2.6396000385284424, -0.6151000261306763, 1.3931000232696533, 0.4521999955177307, -0.7789999842643738, -1.0008000135421753, 0.9785000085830688, -0.7815999984741211, -0.4027000069618225, -1.3461999893188477, -0.9592000246047974, -0.60589998960495, -3.28410005569458, -0.4724999964237213, 1.06850004196167, -2.827500104904175, 0.7497000098228455, -0.25920000672340393, -2.8413000106811523, -0.4424999952316284, -1.9526000022888184, 0.8008999824523926, -1.641700029373169, 1.3127000331878662, 0.4650999903678894 ]

[ 1, 6, 1, 1, 2, 2, 1, 4, 1, 1, 5, 1, 3, 7, 1, 3, 9, 1, 3, 8, 1, 3, 6, 1, 4, 11, 1, 5, 10, 1 ]

-1,034.7032

null

PW91D

kJ/mol

null

-1,042.426864

kJ/mol

MOPAC_3008/PM7_reference

Methyl platinum(II) bromide

3,008

0

1

C[Pt]Br

3.1.0

C[Pt]Br

2024.03.5

C[Pt]Br

20240905

[ "PM7" ]

Methyl platinum(II) bromide D=2.86 DR=PW91D H=51.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6 ]

[ 78, 35, 6, 1, 1, 1 ]

[ "Pt", "Br", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.337899923324585, 0, 0, -0.3734999895095825, 0, -2.0074000358581543, 0.5710999965667725, 0.0210999995470047, -2.5462000370025635, -0.929099977016449, -0.9085000157356262, -2.23580002784729, -0.9629999995231628, 0.8888000249862671, -2.2297000885009766 ]

[ 1, 3, 1, 1, 2, 1, 3, 4, 1, 3, 5, 1, 3, 6, 1 ]

215.8944

null

PW91D

kJ/mol

null

2.86

PW91D

D

112.415712

kJ/mol

MOPAC_3009/PM7_reference

Methyl platinum(II) chloride

3,009

0

1

C[Pt]Cl

3.1.0

C[Pt]Cl

2024.03.5

C[Pt]Cl

20240905

[ "PM7" ]

Methyl platinum(II) chloride D=3.26 DR=PW91D H=48.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6 ]

[ 78, 17, 6, 1, 1, 1 ]

[ "Pt", "Cl", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.2128000259399414, 0, 0, -0.3352999985218048, 0, -2.0114998817443848, 0.6169000267982483, 0.12210000306367874, -2.5234999656677246, -0.7936000227928162, -0.9534000158309937, -2.26990008354187, -1.0015000104904175, 0.8317999839782715, -2.235100030899048 ]

[ 1, 3, 1, 1, 2, 1, 3, 4, 1, 3, 5, 1, 3, 6, 1 ]

202.0872

null

PW91D

kJ/mol

null

3.26

PW91D

D

123.222984

kJ/mol

MOPAC_3010/PM7_reference

Methyl platinum(II) fluoride

3,010

0

1

C[Pt]F

3.1.0

C[Pt]F

2024.03.5

C[Pt]F

20240905

[ "PM7" ]

Methyl platinum(II) fluoride D=3.56 DR=PW91D H=31.1 HR=PW91D

[ 1, 2, 3, 4, 5, 6 ]

[ 78, 9, 6, 1, 1, 1 ]

[ "Pt", "F", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.8983999490737915, 0, 0, -0.3977999985218048, 0, -1.9890999794006348, 0.017000000923871994, -0.9097999930381775, -2.4207000732421875, -1.481600046157837, 0.018200000748038292, -2.098900079727173, 0.047600001096725464, 0.8920999765396118, -2.4272000789642334 ]

[ 1, 3, 1, 1, 2, 1, 3, 6, 1, 3, 4, 1, 3, 5, 1 ]

130.1224

null

PW91D

kJ/mol

null

3.56

PW91D

D

18.351024

kJ/mol

MOPAC_3011/PM7_reference

Methyl platinum(II) iodide

3,011

0

1

C[Pt]I

3.1.0

C[Pt]I

2024.03.5

C[Pt]I

20240905

[ "PM7" ]

Methyl platinum(II) iodide D=2.54 DR=PW91D H=59.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6 ]

[ 78, 53, 6, 1, 1, 1 ]

[ "Pt", "I", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.486799955368042, 0, 0, -0.43209999799728394, 0, -2.000699996948242, 0.49320000410079956, 0.031700000166893005, -2.5708000659942627, -0.9825999736785889, -0.9160000085830688, -2.210099935531616, -1.0382000207901, 0.8827000260353088, -2.198199987411499 ]

[ 1, 3, 1, 1, 2, 1, 3, 4, 1, 3, 5, 1, 3, 6, 1 ]

248.1112

null

PW91D

kJ/mol

null

2.54

PW91D

D

89.110832

kJ/mol

MOPAC_3012/PM7_reference

Methyl rubidium

3,012

0

1

C[Rb]

3.1.0

C[Rb]

2024.03.5

C[Rb]

20240905

[ "PM7" ]

Methyl rubidium H=23.7 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 6, 37, 1, 1, 1 ]

[ "C", "Rb", "H", "H", "H" ]

[ 0, 0, 0, 2.888700008392334, 0, 0, -0.2084999978542328, 0, -1.0296000242233276, -0.2071000039577484, -0.8919000029563904, 0.5149999856948853, -0.20759999752044678, 0.8916000127792358, 0.5152000188827515 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1 ]

99.1608

null

PW91D

kJ/mol

null

54.157696

kJ/mol

MOPAC_3013/PM7_reference

Methyl thiocyanate

3,013

0

1

CSC#N

3.1.0

CSC#N

2024.03.5

CSC#N

20240905

[ "PM7" ]

Methyl thiocyanate H=38.33 HR=WEPH1968 I=9.96 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 16, 6, 1, 1, 1, 6, 7 ]

[ "S", "C", "H", "H", "H", "C", "N" ]

[ 0, 0, 0, 1.818600058555603, 0, 0, 2.2639000415802, 0, 1.0023000240325928, 2.1951000690460205, -0.8895999789237976, -0.5235000252723694, 2.1951000690460205, 0.8898000121116638, -0.5231999754905701, -0.35420000553131104, 0.0032999999821186066, 1.6547000408172607, -0.6521999835968018, 0.005499999970197678, 2.773400068283081 ]

[ 1, 2, 1, 1, 6, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1, 6, 7, 3 ]

160.37272

null

WEPH1968

kJ/mol

9.96

null

LLNBS82

eV

null

120.85484

kJ/mol

MOPAC_3014/PM7_reference

Methyl triphosphate anion

3,014

-1

1

COP(=O)(OP(=O)(OP(=[O-])(O)O)[O])O

3.1.0

CO[P+2](=O)(O)O[P+2](=O)([O-])O[P+2](=O)(O)O

2024.03.5

COP(=O)(O)OP(=O)([O])OP(=O)(O)O

20240905

[ "CHARGE=-1", "PM7" ]

Methyl triphosphate anion H=-724.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 8, 15, 8, 15, 8, 15, 8, 8, 8, 8, 8, 8, 8, 6, 1, 1, 1, 1, 1, 1 ]

[ "O", "P", "O", "P", "O", "P", "O", "O", "O", "O", "O", "O", "O", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.461400032043457, 0, 0, 2.106100082397461, 0, 1.4332000017166138, 3.2237000465393066, 0.5717999935150146, 2.469399929046631, 4.60290002822876, 0.3183000087738037, 1.600000023841858, 5.693299770355225, -0.6414999961853027, 1.0410000085830688, 5.035200119018555, -1.9387999773025513, 0.3370000123977661, 6.565999984741211, -0.04179999977350235, 0.029400000348687172, 6.562099933624268, -1.2136000394821167, 2.2716000080108643, 3.356100082397461, 2.030100107192993, 2.495699882507324, 2.9860999584198, -0.37459999322891235, 3.563199996948242, 1.9917999505996704, -1.3442000150680542, -0.6916999816894531, 2.0432000160217285, 1.1739000082015991, -0.9253000020980835, 4.358399868011475, -2.97979998588562, 1.0506000518798828, 5.992000102996826, -1.228600025177002, 3.1119000911712646, 2.999500036239624, 1.3859000205993652, -0.632099986076355, 2.9900999069213867, -1.4632999897003174, -0.5048999786376953, 3.5088999271392822, -2.645400047302246, 1.6664999723434448, 3.974900007247925, -3.5810000896453857, 0.20990000665187836, 5.0457000732421875, -3.5838000774383545, 1.6539000272750854 ]

[ 1, 2, 2, 2, 13, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 4, 5, 1, 4, 10, 2, 4, 11, 1, 5, 6, 1, 6, 8, 2, 6, 7, 1, 6, 9, 1, 7, 14, 1, 9, 15, 1, 12, 17, 1, 13, 16, 1, 14, 19, 1, 14, 20, 1, 14, 18, 1 ]

-3,032.1448

null

PW91D

kJ/mol

null

-2,990.108152

kJ/mol

MOPAC_3015/PM7_reference

Methyl triphosphate

3,015

0

1

COP(=O)(OP(=O)(OP(=O)(O)O)O)O

3.1.0

CO[P+2](=O)(O)O[P+2](=O)(O)O[P+2](=O)(O)O

2024.03.5

COP(=O)(O)OP(=O)(O)OP(=O)(O)O

20240905

[ "PM7" ]

Methyl triphosphate H=-637.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 8, 15, 8, 15, 8, 15, 8, 8, 8, 8, 8, 8, 8, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "P", "O", "P", "O", "P", "O", "O", "O", "O", "O", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.57669997215271, 0, 0, 2.094899892807007, 0, 1.5052000284194946, 2.4346001148223877, -0.8234999775886536, 2.7939000129699707, 1.3415000438690186, -1.9023000001907349, 3.1991000175476074, -0.09719999879598618, -2.510999917984009, 3.1530001163482666, -0.5620999932289124, -2.6407999992370605, 1.624500036239624, -0.09969999641180038, -3.7040998935699463, 3.9800000190734863, -1.0455000400543213, -1.28410005569458, 3.52239990234375, 3.561500072479248, -1.854200005531311, 2.3250999450683594, 2.776700019836426, 0.09179999679327011, 3.857300043106079, 1.895799994468689, -1.419700026512146, -0.65829998254776, 2.1428000926971436, 1.1900999546051025, -0.6031000018119812, 0.03530000150203705, -3.589900016784668, 0.7236999869346619, -0.33889999985694885, -0.8179000020027161, 0.5389000177383423, -1.960800051689148, -1.6763999462127686, 3.7853000164031982, 3.4784998893737793, -2.716099977493286, 2.876199960708618, 2.8975000381469727, -1.6043000221252441, -0.5853000283241272, 1.12909996509552, -3.5276999473571777, 0.6349999904632568, -0.27160000801086426, -4.61899995803833, 0.9531999826431274, -0.42170000076293945, -3.262500047683716, -0.2272000014781952 ]

[ 1, 2, 1, 1, 15, 1, 2, 12, 1, 2, 13, 2, 2, 3, 1, 3, 4, 1, 4, 10, 1, 4, 5, 1, 4, 11, 2, 5, 6, 1, 6, 7, 1, 6, 9, 1, 6, 8, 2, 7, 14, 1, 9, 16, 1, 10, 17, 1, 12, 18, 1, 14, 21, 1, 14, 19, 1, 14, 20, 1 ]

-2,666.4632

null

PW91D

kJ/mol

null

-2,758.138824

kJ/mol

MOPAC_3016/PM7_reference

Methyl zinc, cation

3,016

1

C[Zn+]

3.1.0

C[Zn]

2024.03.5

C[Zn]

20240905

[ "CHARGE=1", "PM7" ]

Methyl zinc, cation HR=WEPS1982 H=215.1

[ 1, 2, 3, 4, 5 ]

[ 30, 6, 1, 1, 1 ]

[ "Zn", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.027400016784668, 0, 0, 2.3889000415802, 0, 1.0325000286102295, 2.3889000415802, -0.89410001039505, -0.5164999961853027, 2.3886001110076904, 0.8942999839782715, -0.5162000060081482 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

899.9784

null

WEPS1982

kJ/mol

null

828.226984

kJ/mol

MOPAC_3017/PM7_reference

Methyl(1,1,2-trimethylpropyl)malonodinitrile

3,017

0

1

N#CC(C(C(C)C)(C)C)(C#N)C

3.1.0

CC(C)C(C)(C)C(C)(C#N)C#N

2024.03.5

CC(C)C(C)(C)C(C)(C#N)C#N

20240905

[ "PM7" ]

Methyl(1,1,2-trimethylpropyl)malonodinitrile H=18.96 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5390000343322754, 0, 0, -0.46970000863075256, 0, -1.3842999935150146, -0.44429999589920044, 1.260599970817566, 0.599399983882904, -0.6215999722480774, -1.2127000093460083, 0.8149999976158142, -2.1333000659942627, -1.2293000221252441, 0.5637000203132629, -0.36910000443458557, -0.9498000144958496, 2.3092000484466553, 0.04179999977350235, -2.5680999755859375, 0.4275999963283539, 0.02239999920129776, -2.86299991607666, -1.0750999450683594, -0.6288999915122986, -3.746999979019165, 1.1502000093460083, -0.779699981212616, 2.2614998817443848, 1.0693000555038452, -0.8331000208854675, 0.027499999850988388, -2.4811999797821045, 1.9473999738693237, -0.8737000226974487, -0.5248000025749207, 1.9413000345230103, -0.009800000116229057, 1.021299958229065, 1.941100001335144, 0.8931999802589417, -0.5001000165939331, -2.380500078201294, -1.530400037765503, -0.46160000562667847, -2.5917999744415283, -0.24860000610351562, 0.7397000193595886, -2.6398000717163086, -1.9359999895095825, 1.2331000566482544, 0.6951000094413757, -0.8294000029563904, 2.5357000827789307, -0.8885999917984009, -0.051600001752376556, 2.6661999225616455, -0.7387999892234802, -1.7773000001907349, 2.928100109100342, 1.108199954032898, -2.526099920272827, 0.7656999826431274, 0.692300021648407, -2.2105000019073486, -1.643399953842163, -0.9833999872207642, -2.7643001079559326, -1.5008000135421753, 0.34929999709129333, -3.8914999961853027, -1.2755000591278076, -0.6843000054359436, -3.5964999198913574, 2.2327001094818115, -1.6471999883651733, -3.918800115585327, 0.7831000089645386, -0.06620000302791595, -4.673299789428711, 0.9839000105857849 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 13, 1, 2, 15, 1, 2, 14, 1, 3, 12, 3, 4, 11, 3, 5, 8, 1, 5, 6, 1, 5, 7, 1, 6, 16, 1, 6, 17, 1, 6, 18, 1, 7, 19, 1, 7, 20, 1, 7, 21, 1, 8, 9, 1, 8, 22, 1, 8, 10, 1, 9, 23, 1, 9, 24, 1, 9, 25, 1, 10, 27, 1, 10, 28, 1, 10, 26, 1 ]

79.32864

null

NIST

kJ/mol

null

94.039584

kJ/mol

MOPAC_3018/PM7_reference

Methyl, cation

3,018

1

[CH3+]

3.1.0

[CH3-]

2024.03.5

[CH3]

20240905

[ "CHARGE=1", "SYMMETRY", "PM7" ]

Methyl, cation H=261.0 HR=MTB1979

[ 1, 2, 3, 4 ]

[ 6, 1, 1, 1 ]

[ "C", "H", "H", "H" ]

[ 0, 0, 0, 0, -1.0981999635696411, 0, 0, 0.5490999817848206, -0.9509999752044678, 0, 0.5490999817848206, 0.9509999752044678 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

1,092.024

null

MTB1979

kJ/mol

null

1,055.711064

kJ/mol

MOPAC_3019/PM7_reference

Methyl-cyclohexane

3,019

0

1

CC1CCCCC1

3.1.0

CC1CCCCC1

2024.03.5

CC1CCCCC1

20240905

[ "PM7" ]

Methyl-cyclohexane H=-36.99 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5343999862670898, 0, 0, 2.0748000144958496, 0, 1.4362000226974487, 1.531499981880188, 1.202299952507019, 2.2197999954223633, -0.0024999999441206455, 1.2055000066757202, 2.2132999897003174, -0.5350000262260437, 1.2222000360488892, 0.7685999870300293, -2.0676000118255615, 1.2174999713897705, 0.7698000073432922, -0.38040000200271606, 0.00839999970048666, -1.0365999937057495, -0.37940001487731934, -0.9300000071525574, 0.46070000529289246, 1.9105000495910645, 0.885699987411499, -0.5450999736785889, 1.9140000343322754, -0.8806999921798706, -0.5486999750137329, 3.1793999671936035, 0.018300000578165054, 1.4270000457763672, 1.7877999544143677, -0.9399999976158142, 1.9437999725341797, 1.9072999954223633, 1.1796000003814697, 3.258500099182129, 1.912500023841858, 2.1417999267578125, 1.7776999473571777, -0.3833000063896179, 2.080899953842163, 2.768699884414673, -0.38350000977516174, 0.3151000142097473, 2.7460999488830566, -0.1746000051498413, 2.1486001014709473, 0.2623000144958496, -2.4649999141693115, 1.2491999864578247, -0.2502000033855438, -2.465399980545044, 0.31869998574256897, 1.252500057220459, -2.4665000438690186, 2.085200071334839, 1.305799961090088 ]

[ 1, 8, 1, 1, 2, 1, 1, 9, 1, 1, 6, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 13, 1, 3, 4, 1, 4, 15, 1, 4, 5, 1, 4, 14, 1, 5, 6, 1, 5, 17, 1, 5, 16, 1, 6, 18, 1, 6, 7, 1, 7, 19, 1, 7, 20, 1, 7, 21, 1 ]

-154.76616

null

NIST

kJ/mol

null

-141.779024

kJ/mol

MOPAC_3020/PM7_reference

Methyl-i-propyl sulfone

3,020

0

1

CC(S(=O)(=O)C)C

3.1.0

CC(C)[S+4](C)(=O)=O

2024.03.5

CC(C)S(=O)(=O)C

20240905

[ "PM7" ]

Methyl-i-propyl sulfone H=-103.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 1, 6, 16, 6, 1, 1, 8, 8, 1, 1, 1, 6, 6, 1, 1, 1, 1 ]

[ "H", "C", "S", "C", "H", "H", "O", "O", "H", "H", "H", "C", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.1167000532150269, 0, 0, 1.684000015258789, 0, 1.726699948310852, 0.9589999914169312, -1.4599000215530396, 2.461899995803833, 1.4817999601364136, -2.3731000423431396, 2.1577999591827393, 1.2065999507904053, -2.1689000129699707, -0.3555000126361847, 3.1214001178741455, -0.1746000051498413, 1.742300033569336, 1.0723999738693237, 1.1477999687194824, 2.365299940109253, 2.7190001010894775, -1.3118000030517578, -0.7177000045776367, 1.3432999849319458, -1.1855000257492065, -1.8076000213623047, 1.2529000043869019, 2.183300018310547, -0.17229999601840973, 1.6196000576019287, -1.232100009918213, -0.7450000047683716, 1.5985000133514404, 1.2745000123977661, -0.6890000104904175, -0.10209999978542328, -1.5702999830245972, 2.224600076675415, 1.030400037765503, -1.4082000255584717, 3.558000087738037, 2.6958999633789062, 1.3285000324249268, -0.7468000054359436, 1.2232999801635742, 1.3327000141143799, -1.718400001525879 ]

[ 1, 2, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 7, 2, 3, 8, 2, 3, 4, 1, 4, 5, 1, 4, 14, 1, 4, 15, 1, 6, 12, 1, 9, 12, 1, 10, 12, 1, 11, 13, 1, 13, 17, 1, 13, 16, 1 ]

-433.4624

null

NIST

kJ/mol

null

-420.755592

kJ/mol

MOPAC_3021/PM7_reference

Methyl-t-butyl sulfone

3,021

0

1

CS(=O)(=O)C(C)(C)C

3.1.0

CC(C)(C)[S+4](C)(=O)=O

2024.03.5

CC(C)(C)S(=O)(=O)C

20240905

[ "PM7" ]

Methyl-t-butyl sulfone H=-113.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 1, 1, 6, 16, 6, 6, 1, 8, 8, 1, 1, 1, 1, 1, 1, 1, 6, 6, 1, 1 ]

[ "H", "H", "C", "S", "C", "C", "H", "O", "O", "H", "H", "H", "H", "H", "H", "H", "C", "C", "H", "H" ]

[ 0, 0, 0, 2.5413999557495117, 0, 0, 1.2345000505447388, 0, -2.6386001110076904, 1.2555999755859375, 1.725000023841858, -2.1696999073028564, 1.2711000442504883, 1.7676000595092773, -0.335999995470047, 0.024399999529123306, 1.0741000175476074, 0.2134000062942505, 3.44950008392334, 1.5075000524520874, -0.23690000176429749, 2.515500068664551, 2.27839994430542, -2.6257998943328857, -0.0010999999940395355, 2.302799940109253, -2.6034998893737793, 2.6120998859405518, 1.2008999586105347, 1.2803000211715698, 0.385699987411499, 3.778599977493286, -0.26669999957084656, 2.139899969100952, -0.5263000130653381, -2.3213999271392822, 2.1579999923706055, 3.7774999141693115, -0.2754000127315521, 1.27839994430542, 3.3299999237060547, 1.1856000423431396, 0.3626999855041504, -0.527400016784668, -2.240000009536743, 1.1833000183105469, -0.09799999743700027, -3.7323999404907227, 2.5297999382019043, 1.0779000520706177, 0.19140000641345978, 1.273300051689148, 3.2367000579833984, 0.09269999712705612, -0.9042999744415283, 1.5180000066757202, -0.1793999969959259, -0.02630000002682209, 1.1758999824523926, 1.3062000274658203 ]

[ 1, 6, 1, 2, 17, 1, 3, 16, 1, 3, 12, 1, 3, 15, 1, 3, 4, 1, 4, 8, 2, 4, 9, 2, 4, 5, 1, 5, 18, 1, 5, 17, 1, 5, 6, 1, 6, 19, 1, 6, 20, 1, 7, 17, 1, 10, 17, 1, 11, 18, 1, 13, 18, 1, 14, 18, 1 ]

-473.2104

null

NIST

kJ/mol

null

-446.399328

kJ/mol

MOPAC_3022/PM7_reference

Methylamine

3,022

0

1

CN

3.1.0

CN

2024.03.5

CN

20240905

[ "SYMMETRY", "PM7" ]

Methylamine DR=NLM1967 D=1.31 I=9.6 IR=LLNBS82 H=-5.5 HR=C&P1970 S=58.05 CP=11.97

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 7, 6, 1, 1, 1, 1, 1 ]

[ "N", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4767999649047852, 0, 0, 1.9359999895095825, 0, 0.9984999895095825, 1.8348000049591064, 0.8881000280380249, -0.5486999750137329, 1.8348000049591064, -0.8881000280380249, -0.5486999750137329, -0.36980000138282776, -0.8170999884605408, 0.4571000039577484, -0.36980000138282776, 0.8170999884605408, 0.4571000039577484 ]

[ 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-23.012

null

C&P1970

kJ/mol

9.6

null

LLNBS82

eV

242.8812

J/mol/K

50.08248

J/mol/K

1.31

NLM1967

D

-14.37204

kJ/mol

MOPAC_3023/PM7_reference

Methylarsenic dichloride

3,023

0

1

C[As](Cl)Cl

3.1.0

C[As](Cl)Cl

2024.03.5

C[As](Cl)Cl

20240905

[ "PM7" ]

Methylarsenic dichloride D=2.80 DR=MCC1974

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 33, 6, 1, 1, 1, 17, 17 ]

[ "As", "C", "H", "H", "H", "Cl", "Cl" ]

[ 0, 0, 0, 1.9242000579833984, 0, 0, 2.335200071334839, 0, 1.0299999713897705, 2.398699998855591, -0.8654999732971191, -0.503000020980835, 2.3362998962402344, 0.8952999711036682, -0.5080999732017517, -0.32989999651908875, -2.0838000774383545, 0.703000009059906, -0.32910001277923584, -0.3930000066757202, -2.1640000343322754 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

null

2.8

MCC1974

D

-137.4444

kJ/mol

MOPAC_3024/PM7_reference

Methyldichloroborane

3,024

0

1

CB(Cl)Cl

3.1.0

CB(Cl)Cl

2024.03.5

B(C)(Cl)Cl

20240905

[ "PM7" ]

Methyldichloroborane D=1.45 DR=MCC1974

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 5, 6, 1, 1, 1, 17, 17 ]

[ "B", "C", "H", "H", "H", "Cl", "Cl" ]

[ 0, 0, 0, 1.5758999586105347, 0, 0, 1.9989999532699585, 0, 1.0118000507354736, 1.944200038909912, -0.9075000286102295, -0.5023000240325928, 1.9987000226974487, 0.8575999736785889, -0.5370000004768372, -0.8641999959945679, -0.7271999716758728, 1.2975000143051147, -0.8633999824523926, 0.7042999863624573, -1.3105000257492065 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

null

1.45

MCC1974

D

-312.770736

kJ/mol

MOPAC_3025/PM7_reference

Methyldifluoroborane

3,025

0

1

CB(F)F

3.1.0

CB(F)F

2024.03.5

B(C)(F)F

20240905

[ "PM7" ]

Methyldifluoroborane D=1.60 DR=MCC1974

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 5, 6, 1, 1, 1, 9, 9 ]

[ "B", "C", "H", "H", "H", "F", "F" ]

[ 0, 0, 0, 1.5844999551773071, 0, 0, 1.9931999444961548, 0, 1.0166000127792358, 1.9519000053405762, -0.9041000008583069, -0.5048999786376953, 1.992400050163269, 0.8654999732971191, -0.5339000225067139, -0.7225000262260437, -0.5368000268936157, 0.9599000215530396, -0.7215999960899353, 0.5231999754905701, -0.9681000113487244 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

null

1.6

MCC1974

D

-791.566776

kJ/mol

MOPAC_3026/PM7_reference

Methyldinitramine

3,026

0

1

CN(N(=O)=O)N(=O)=O

3.1.0

CN([N+2](=O)=O)[N+2](=O)=O

2024.03.5

CN(N(=O)=O)N(=O)=O

20240905

[ "PM7" ]

Methyldinitramine H=10.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 7, 7, 7, 8, 8, 8, 8, 1, 1, 1 ]

[ "C", "N", "N", "N", "O", "O", "O", "O", "H", "H", "H" ]

[ 0.05900000035762787, -0.007000000216066837, 0.0551999993622303, 1.5413999557495117, -0.011500000022351742, 0.019099999219179153, 2.1570000648498535, 1.270400047302246, 0.02800000086426735, 2.1294000148773193, -1.069100022315979, -0.7311000227928162, 1.3387999534606934, -1.9134000539779663, -1.0960999727249146, 3.324399948120117, -1.0622999668121338, -0.8628000020980835, 1.407099962234497, 2.175100088119507, 0.3287000060081482, 3.338399887084961, 1.326799988746643, -0.18979999423027039, -0.2992999851703644, -1.010200023651123, 0.35839998722076416, -0.3952000141143799, 0.2549999952316284, -0.9143000245094299, -0.28859999775886536, 0.7146999835968018, 0.820900022983551 ]

[ 1, 10, 1, 1, 2, 1, 1, 9, 1, 1, 11, 1, 2, 4, 1, 2, 3, 1, 3, 8, 2, 3, 7, 2, 4, 5, 2, 4, 6, 2 ]

43.0952

null

NIST

kJ/mol

null

47.998848

kJ/mol

MOPAC_3027/PM7_reference

Methylene cyclobutane

3,027

0

1

C=C1CCC1

3.1.0

C=C1CCC1

2024.03.5

C=C1CCC1

20240905

[ "SYMMETRY", "PM7" ]

Methylene cyclobutane H=29.1 HR=GMOD1974

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.322100043296814, 0, 0, 2.364799976348877, 1.0943000316619873, 0, 2.364799976348877, -1.0943000316619873, 0, 3.4781999588012695, 0, 0, -0.5950000286102295, -0.8986999988555908, 0, -0.5950000286102295, 0.8986999988555908, 0, 2.364799976348877, 1.7372000217437744, 0.8853999972343445, 2.364799976348877, 1.7372000217437744, -0.8853999972343445, 2.364799976348877, -1.7372000217437744, 0.8853999972343445, 2.364799976348877, -1.7372000217437744, -0.8853999972343445, 4.114099979400635, 0, 0.8860999941825867, 4.114099979400635, 0, -0.8860999941825867 ]

[ 1, 6, 1, 1, 7, 1, 1, 2, 2, 2, 4, 1, 2, 3, 1, 3, 9, 1, 3, 5, 1, 3, 8, 1, 4, 11, 1, 4, 5, 1, 4, 10, 1, 5, 13, 1, 5, 12, 1 ]

121.7544

null

GMOD1974

kJ/mol

null

77.102752

kJ/mol

MOPAC_3028/PM7_reference

Methylene diacetate

3,028

0

1

CC(=O)OCOC(=O)C

3.1.0

CC(=O)OCOC(C)=O

2024.03.5

CC(=O)OCOC(=O)C

20240905

[ "PM7" ]

Methylene diacetate H=-186.58 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 8, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "O", "O", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.07940000295639038, 0.008200000040233135, -0.03200000151991844, 1.0719000101089478, 0.17739999294281006, -0.9592000246047974, 1.0541000366210938, 0.3379000127315521, -2.1486001014709473, 2.235100030899048, 0.1599999964237213, -0.2410999983549118, 3.4583001136779785, 0.18150000274181366, -0.9429000020027161, 3.708699941635132, -1.108199954032898, -1.4555000066757202, 4.209000110626221, -2.063800096511841, -0.6162999868392944, 4.565800189971924, -1.8150999546051025, 0.5024999976158142, 4.251800060272217, -3.36680006980896, -1.3336999416351318, -0.6096000075340271, -0.9350000023841858, -0.24199999868869781, 0.22619999945163727, -0.010099999606609344, 1.0271999835968018, -0.8055999875068665, 0.8269000053405762, -0.16099999845027924, 3.4117000102996826, 0.8105999827384949, -1.851199984550476, 4.192200183868408, 0.48010000586509705, -0.17110000550746918, 4.014699935913086, -3.2676000595092773, -2.4058001041412354, 3.523900032043457, -4.070899963378906, -0.8999999761581421, 5.248700141906738, -3.8278000354766846, -1.24590003490448 ]

[ 1, 2, 1, 1, 10, 1, 1, 12, 1, 1, 11, 1, 2, 3, 2, 2, 4, 1, 4, 5, 1, 5, 13, 1, 5, 6, 1, 5, 14, 1, 6, 7, 1, 7, 9, 1, 7, 8, 2, 9, 15, 1, 9, 17, 1, 9, 16, 1 ]

-780.65072

null

NIST

kJ/mol

null

-781.659064

kJ/mol

MOPAC_3029/PM7_reference

Methylene, singlet

3,029

0

1

[CH2]

3.1.0

[CH2-2]

2024.03.5

[CH2]

20240905

[ "PM7" ]

Methylene, singlet H=99.8 HR=JANAF86

[ 1, 2, 3 ]

[ 1, 6, 1 ]

[ "H", "C", "H" ]

[ 0, 0, 0, 1.0733000040054321, 0, 0, 1.4764000177383423, 0, 0.994700014591217 ]

[ 1, 2, 1, 2, 3, 1 ]

417.5632

null

JANAF86

kJ/mol

null

430.44992

kJ/mol

MOPAC_3030/PM7_reference

Methylene, triplet

3,030

0

3

[CH2]

3.1.0

[CH2-2]

2024.03.5

[CH2]

20240905

[ "TRIPLET", "UHF", "PM7" ]

Methylene, triplet H=99.8 HR=DUMMY

[ 1, 2, 3 ]

[ 1, 6, 1 ]

[ "H", "C", "H" ]

[ 0, 0, 0, 1.01419997215271, 0, 0, 2.027899980545044, 0, 0.03240000084042549 ]

[ 1, 2, 1, 2, 3, 1 ]

417.5632

null

DUMMY

kJ/mol

null

329.787064

kJ/mol

MOPAC_3031/PM7_reference

Methylenecyclopropane

3,031

0

1

C=C1CC1

3.1.0

C=C1CC1

2024.03.5

C=C1CC1

20240905

[ "SYMMETRY", "PM7" ]

Methylenecyclopropane H=47.92,0.44 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3128999471664429, 0, 0, 2.5683999061584473, 0.7638999819755554, 0, 2.5683999061584473, -0.7638999819755554, 0, -0.5932999849319458, -0.9027000069618225, 0, -0.5932999849319458, 0.9027000069618225, 0, 2.8833999633789062, 1.3029999732971191, -0.8902999758720398, 2.8833999633789062, 1.3029999732971191, 0.8902999758720398, 2.8833999633789062, -1.3029999732971191, 0.8902999758720398, 2.8833999633789062, -1.3029999732971191, -0.8902999758720398 ]

[ 1, 5, 1, 1, 2, 2, 1, 6, 1, 2, 3, 1, 2, 4, 1, 3, 7, 1, 3, 4, 1, 3, 8, 1, 4, 10, 1, 4, 9, 1 ]

200.49728

1.8409600000000002

C&P1970

kJ/mol

null

159.422952

kJ/mol

MOPAC_3032/PM7_reference

Methylethyl sulfone

3,032

0

1

CCS(=O)(=O)C

3.1.0

CC[S+4](C)(=O)=O

2024.03.5

CCS(=O)(=O)C

20240905

[ "PM7" ]

Methylethyl sulfone H=-97.6 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 16, 6, 6, 6, 1, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]

[ "S", "C", "C", "C", "H", "O", "O", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.801300048828125, 0, 0, 2.340399980545044, 0, 1.4250999689102173, -0.4359000027179718, -0.00139999995008111, -1.733299970626831, -1.5291999578475952, -0.005799999926239252, -1.8513000011444092, -0.44749999046325684, -1.2568999528884888, 0.5609999895095825, -0.44690001010894775, 1.2592999935150146, 0.5557000041007996, 2.1844000816345215, -0.8834999799728394, -0.5428000092506409, 2.184000015258789, 0.883899986743927, -0.5425000190734863, -0.07339999824762344, 0.888700008392334, -2.2555999755859375, -0.06629999727010727, -0.8881000280380249, -2.2564001083374023, 2.018699884414673, 0.8870000243186951, 1.992300033569336, 2.016900062561035, -0.885699987411499, 1.9931999444961548, 3.4377999305725098, -0.0010999999940395355, 1.4323999881744385 ]

[ 1, 4, 1, 1, 2, 1, 1, 7, 2, 1, 6, 2, 2, 8, 1, 2, 9, 1, 2, 3, 1, 3, 14, 1, 3, 12, 1, 3, 13, 1, 4, 11, 1, 4, 10, 1, 4, 5, 1 ]

-408.3584

null

C&P1970

kJ/mol

null

-398.492528

kJ/mol

MOPAC_3033/PM7_reference

Methylethylthioether

3,033

0

1

CSCC

3.1.0

CCSC

2024.03.5

CCSC

20240905

[ "PM7" ]

Methylethylthioether H=-14.2 HR=MO1963

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "S", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8221999406814575, 0, 0, 2.200900077819824, 0, 1.8030999898910522, 3.708699941635132, -0.0017999999690800905, 1.9882999658584595, 3.9684998989105225, -0.0032999999821186066, 3.0562000274658203, 4.186800003051758, 0.8833000063896179, 1.5463000535964966, 4.185100078582764, -0.8867999911308289, 1.5442999601364136, 1.7453999519348145, -0.8862000107765198, 2.2792000770568848, 1.7474000453948975, 0.8876000046730042, 2.2785000801086426, -0.33719998598098755, -0.0024999999441206455, -1.0441999435424805, -0.41040000319480896, 0.8899999856948853, 0.48539999127388, -0.4106999933719635, -0.887499988079071, 0.48980000615119934 ]

[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 3, 1, 3, 4, 1, 3, 9, 1, 3, 8, 1, 4, 7, 1, 4, 6, 1, 4, 5, 1 ]

-59.4128

null

MO1963

kJ/mol

null

-53.751848

kJ/mol

MOPAC_3034/PM7_reference

Methylgermane

3,034

0

1

C[GeH3]

3.1.0

C[GeH3]

2024.03.5

C[GeH3]

20240905

[ "SYMMETRY", "PM7" ]

Methylgermane D=0.64 DR=MCC1974

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 32, 1, 1, 1, 1, 1, 1 ]

[ "C", "Ge", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.9296000003814697, 0, 0, 2.4321999549865723, 0, 1.43149995803833, 2.4321999549865723, -1.2396999597549438, -0.7156999707221985, 2.4321999549865723, 1.2396999597549438, -0.7156999707221985, -0.3824999928474426, 0.8826000094413757, 0.5095999836921692, -0.3824999928474426, 0, -1.0190999507904053, -0.3824999928474426, -0.8826000094413757, 0.5095999836921692 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

null

0.64

MCC1974

D

45.283432

kJ/mol

MOPAC_3035/PM7_reference

Methylhydrazine

3,035

0

1

CNN

3.1.0

CNN

2024.03.5

CNN

20240905

[ "PM7" ]

Methylhydrazine D=1.66 H=22.6 HR=C&P1970 I=9.3 IR=LLNBS82 DR=LH1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 7, 7, 1, 1, 1, 6, 1, 1, 1 ]

[ "N", "N", "H", "H", "H", "C", "H", "H", "H" ]

[ 0.028200000524520874, -0.05590000003576279, -0.005200000014156103, 1.4321999549865723, -0.2563000023365021, -0.2921999990940094, 1.7954000234603882, 0.6855000257492065, -0.5142999887466431, -0.3384999930858612, -0.9106000065803528, 0.4108999967575073, -0.4293000102043152, 0.03709999844431877, -0.9143000245094299, 2.1198999881744385, -0.7609000205993652, 0.9243000149726868, 1.9610999822616577, -0.14650000631809235, 1.8235000371932983, 1.7763999700546265, -1.7853000164031982, 1.141800045967102, 3.200000047683716, -0.8116000294685364, 0.7099999785423279 ]

[ 1, 5, 1, 1, 2, 1, 1, 4, 1, 2, 3, 1, 2, 6, 1, 6, 9, 1, 6, 8, 1, 6, 7, 1 ]

94.5584

null

C&P1970

kJ/mol

9.3

null

LLNBS82

eV

null

1.66

LH1970

D

60.412776

kJ/mol

MOPAC_3036/PM7_reference

Methylidyne

3,036

0

2

[CH]

3.1.0

[CH-3]

2024.03.5

[CH]

20240905

[ "OPEN(1,1)", "PM7" ]

Methylidyne H=142.4 HR=LLNBS82

[ 1, 2 ]

[ 6, 1 ]

[ "C", "H" ]

[ 2, 0, 0, 2, 1.0743999481201172, 0 ]

[ 1, 2, 1 ]

595.8016

null

LLNBS82

kJ/mol

null

582.232888

kJ/mol

MOPAC_3037/PM7_reference

Methylmercuric bromide

3,037

0

1

C[Hg]Br

3.1.0

C[Hg]Br

2024.03.5

C[Hg]Br

20240905

[ "PM7" ]

Methylmercuric bromide H=-4.4 HR=WEPS1982 D=3.10 DR=MCC1974 I=9.25 IR=E1970

[ 1, 2, 3, 4, 5, 6 ]

[ 80, 6, 35, 1, 1, 1 ]

[ "Hg", "C", "Br", "H", "H", "H" ]

[ 0, 0, 0, 2.052799940109253, 0, 0, -2.408099889755249, 0, 0, 2.4577999114990234, 0, -1.0206999778747559, 2.457900047302246, 0.8841000199317932, 0.5099999904632568, 2.458199977874756, -0.8837000131607056, 0.5105000138282776 ]

[ 1, 3, 1, 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 6, 1 ]

-18.4096

null

WEPS1982

kJ/mol

9.25

null

E1970

eV

null

3.1

MCC1974

D

4.610768

kJ/mol

MOPAC_3038/PM7_reference

Methylmercuric chloride

3,038

0

1

C[Hg]Cl

3.1.0

C[Hg]Cl

2024.03.5

C[Hg]Cl

20240905

[ "PM7" ]

Methylmercuric chloride H=-12.5 HR=WEPS1982 D=3.36 DR=MCC1974 I=10.88 IR=E1970

[ 1, 2, 3, 4, 5, 6 ]

[ 80, 6, 17, 1, 1, 1 ]

[ "Hg", "C", "Cl", "H", "H", "H" ]

[ 0, 0, 0, 2.0471999645233154, 0, 0, -2.289400100708008, 0, 0, 2.452199935913086, 0, -1.0217000246047974, 2.452199935913086, 0.8849999904632568, 0.5105000138282776, 2.4526000022888184, -0.8845999836921692, 0.5109000205993652 ]

[ 1, 3, 1, 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 6, 1 ]

-52.3

null

WEPS1982

kJ/mol

10.88

null

E1970

eV

null

3.36

MCC1974

D

-21.346768

kJ/mol

MOPAC_3039/PM7_reference

Methylmercuric cyanide

3,039

0

1

C[Hg]#C[N]

3.1.0

C[Hg]#C[N-2]

2024.03.5

C[Hg]#C[N]

20240905

[ "PM7" ]

Methylmercuric cyanide D=4.69 DR=RC1988

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 80, 6, 6, 1, 1, 1, 7 ]

[ "Hg", "C", "C", "H", "H", "H", "N" ]

[ 0, 0, 0, 2.063499927520752, 0, 0, -1.950700044631958, 0, 0, 2.4688000679016113, 0, -1.0200999975204468, 2.468899965286255, 0.8835999965667725, 0.5097000002861023, 2.4693000316619873, -0.8831999897956848, 0.5101000070571899, -3.106800079345703, 0, 0 ]

[ 1, 3, 3, 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 6, 1, 3, 7, 1 ]

null

4.69

RC1988

D

201.10396

kJ/mol

MOPAC_3040/PM7_reference

Methylmercuric iodide

3,040

0

1

C[Hg]I

3.1.0

C[Hg]I

2024.03.5

C[Hg]I

20240905

[ "PM7" ]

Methylmercuric iodide H=5.21 HR=WEPS1982 D=1.3 DR=MCC1974

[ 1, 2, 3, 4, 5, 6 ]

[ 80, 6, 53, 1, 1, 1 ]

[ "Hg", "C", "I", "H", "H", "H" ]

[ 0, 0, 0, 2.049799919128418, 0, 0, -2.5801000595092773, 0, 0, 2.451900005340576, 0, -1.0214999914169312, 2.4519999027252197, 0.8848000168800354, 0.5105000138282776, 2.4523000717163086, -0.8844000101089478, 0.5108000040054321 ]

[ 1, 3, 1, 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 6, 1 ]

21.79864

null

WEPS1982

kJ/mol

null

1.3

MCC1974

D

47.705968

kJ/mol

MOPAC_3041/PM7_reference

Methylmercury

3,041

0

2

C[Hg]

3.1.0

C[Hg]

2024.03.5

C[Hg]

20240905

[ "SHIFT=10", "SYMMETRY", "PM7" ]

Methylmercury H=40.0 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 80, 6, 1, 1, 1 ]

[ "Hg", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.0703001022338867, 0, 0, 2.468100070953369, 0, 1.0219999551773071, 2.468100070953369, -0.8851000070571899, -0.5109999775886536, 2.468100070953369, 0.8851000070571899, -0.5109999775886536 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

167.36

null

WEPS1982

kJ/mol

null

157.08828

kJ/mol

MOPAC_3042/PM7_reference

Methylmethylene

3,042

0

1

[CH]C

3.1.0

[CH-2]C

2024.03.5

C[CH]

20240905

[ "PM7" ]

Methylmethylene H=90.3 HR=ST1985

[ 1, 2, 3, 4, 5, 6 ]

[ 6, 6, 1, 1, 1, 1 ]

[ "C", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4555000066757202, 0, 0, -0.35580000281333923, 1.0492000579833984, 0, -0.5185999870300293, -0.5361999869346619, -0.8003000020980835, -0.3538999855518341, -0.40389999747276306, 0.9693999886512756, 1.9361000061035156, -0.5447999835014343, -0.8011000156402588 ]

[ 1, 4, 1, 1, 2, 1, 1, 3, 1, 1, 5, 1, 2, 6, 1 ]

377.8152

null

ST1985

kJ/mol

null

330.09668

kJ/mol

MOPAC_3043/PM7_reference

Methylphosphine

3,043

0

1

CP

3.1.0

CP

2024.03.5

CP

20240905

[ "SYMMETRY", "PM7" ]

Methylphosphine H=-7.0 D=1.10 I=9.72 IR=LLNBS82 HR=YK1964 DR=MCC1963

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 15, 6, 1, 1, 1, 1, 1 ]

[ "P", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8625999689102173, 0, 0, 2.341200113296509, 0, 1.0038000345230103, 2.2704999446868896, 0.8895000219345093, -0.5460000038146973, 2.2704999446868896, -0.8895000219345093, -0.5460000038146973, -0.3549000024795532, -1.146399974822998, 0.8888000249862671, -0.3549000024795532, 1.146399974822998, 0.8888000249862671 ]

[ 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-29.288

null

YK1964

kJ/mol

9.72

null

LLNBS82

eV

null

1.1

MCC1963

D

-52.53012

kJ/mol

MOPAC_3044/PM7_reference

Methylphosphonic acid

3,044

0

1

CP(=O)(O)O

3.1.0

C[P+2](=O)(O)O

2024.03.5

CP(=O)(O)O

20240905

[ "PM7" ]

Methylphosphonic acid H=-204.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 8, 15, 8, 8, 6, 1, 1, 1, 1, 1 ]

[ "O", "P", "O", "O", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.608199954032898, 0, 0, 1.9816999435424805, 0, 1.5642000436782837, 2.1819000244140625, -1.1331000328063965, -0.7293999791145325, 1.9349000453948975, 1.7135000228881836, -0.4088999927043915, -0.34700000286102295, -0.953499972820282, -0.011500000022351742, 2.065000057220459, -0.953499972820282, 1.9016000032424927, 1.3803000450134277, 2.406599998474121, 0.27869999408721924, 3.0320000648498535, 1.9345999956130981, -0.3181999921798706, 1.6116000413894653, 1.9322999715805054, -1.4615999460220337 ]

[ 1, 6, 1, 1, 2, 1, 2, 4, 2, 2, 5, 1, 2, 3, 1, 3, 7, 1, 5, 10, 1, 5, 9, 1, 5, 8, 1 ]

-855.2096

null

PW91D

kJ/mol

null

-853.628048

kJ/mol

MOPAC_3045/PM7_reference

Methylphosphonic dichloride

3,045

0

1

CP(=O)(Cl)Cl

3.1.0

C[P+2](=O)(Cl)Cl

2024.03.5

CP(=O)(Cl)Cl

20240905

[ "PM7" ]

Methylphosphonic dichloride H=-133.1 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 15, 17, 17, 6, 8, 1, 1, 1 ]

[ "P", "Cl", "Cl", "C", "O", "H", "H", "H" ]

[ 0, 0, 0, 1.8777999877929688, 0, 0, -0.5284000039100647, 0, -1.8047000169754028, -0.49230000376701355, 1.638200044631958, 0.6549999713897705, -0.5407000184059143, -1.1650999784469604, 0.7184000015258789, -1.1299999952316284, 1.5032999515533447, 1.5679999589920044, -1.0951000452041626, 2.2367000579833984, -0.06809999793767929, 0.37299999594688416, 2.2715001106262207, 0.9606999754905701 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 2, 4, 7, 1, 4, 8, 1, 4, 6, 1 ]

-556.8904

null

C&P1970

kJ/mol

null

-500.121888

kJ/mol

MOPAC_3046/PM7_reference

Methylphosphonodichloride

3,046

0

1

CP(=O)(Cl)Cl

3.1.0

C[P+2](=O)(Cl)Cl

2024.03.5

CP(=O)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Methylphosphonodichloride H=-124.1 HR=ABER1987

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 1, 6, 15, 17, 17, 8, 1, 1 ]

[ "H", "C", "P", "Cl", "Cl", "O", "H", "H" ]

[ 0, 0, 0, 1.1188000440597534, 0, 0, 1.794700026512146, 0, 1.69350004196167, 1.0240999460220337, -1.5026999711990356, 2.5223000049591064, 1.03410005569458, 1.5099999904632568, 2.5183000564575195, 3.2604000568389893, -0.004900000058114529, 1.8214000463485718, 1.457800030708313, -0.8932999968528748, -0.5819000005722046, 1.4571000337600708, 0.8938000202178955, -0.58160001039505 ]

[ 1, 2, 1, 2, 7, 1, 2, 8, 1, 2, 3, 1, 3, 6, 2, 3, 5, 1, 3, 4, 1 ]

-519.2344

null

ABER1987

kJ/mol

null

-505.57364

kJ/mol

MOPAC_3047/PM7_reference

Methylphosphonodifluoride

3,047

0

1

CP(=O)(F)F

3.1.0

C[P+2](=O)(F)F

2024.03.5

CP(=O)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Methylphosphonodifluoride H=-233.23 HR=ABER1987

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 1, 6, 15, 9, 9, 8, 1, 1 ]

[ "H", "C", "P", "F", "F", "O", "H", "H" ]

[ 0, 0, 0, 1.1232999563217163, 0, 0, 1.767799973487854, 0, 1.6726000308990479, 1.007200002670288, -1.1532000303268433, 2.376499891281128, 1.0109000205993652, 1.156499981880188, 2.375, 3.166800022125244, -0.0013000000035390258, 2.046299934387207, 1.467900037765503, -0.9071999788284302, -0.5655999779701233, 1.4671000242233276, 0.9077000021934509, -0.5652999877929688 ]

[ 1, 2, 1, 2, 7, 1, 2, 8, 1, 2, 3, 1, 3, 6, 2, 3, 5, 1, 3, 4, 1 ]

-975.83432

null

ABER1987

kJ/mol

null

-950.617352

kJ/mol

MOPAC_3048/PM7_reference

Methylpropylthioether

3,048

0

1

CCCSC

3.1.0

CCCSC

2024.03.5

CCCSC

20240905

[ "PM7" ]

Methylpropylthioether H=-19.5 HR=MO1963

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "S", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8222999572753906, 0, 0, 2.1998000144958496, 0, 1.801200032234192, 3.7146999835968018, -0.005400000140070915, 1.9954999685287476, 4.0482001304626465, -0.00430000014603138, 3.4899001121520996, 5.132500171661377, -0.009600000455975533, 3.651099920272827, 3.637500047683716, -0.885699987411499, 3.994999885559082, 3.6468000411987305, 0.883400022983551, 3.9914000034332275, 4.180500030517578, 0.8769000172615051, 1.5116000175476074, 4.173900127410889, -0.8925999999046326, 1.51419997215271, 1.7430000305175781, -0.8841000199317932, 2.278899908065796, 1.7493000030517578, 0.8883000016212463, 2.2772998809814453, -0.33719998598098755, -0.0015999999595806003, -1.0441999435424805, -0.41019999980926514, 0.8895000219345093, 0.48660001158714294, -0.4104999899864197, -0.8878999948501587, 0.489300012588501 ]

[ 1, 13, 1, 1, 2, 1, 1, 14, 1, 1, 15, 1, 2, 3, 1, 3, 4, 1, 3, 12, 1, 3, 11, 1, 4, 9, 1, 4, 10, 1, 4, 5, 1, 5, 6, 1, 5, 8, 1, 5, 7, 1 ]

-81.588

null

MO1963

kJ/mol

null

-74.701136

kJ/mol

MOPAC_3049/PM7_reference

Methylsilane

3,049

0

1

C[SiH3]

3.1.0

C[SiH3]

2024.03.5

C[SiH3]

20240905

[ "SYMMETRY", "PM7" ]

Methylsilane H=-7.8 HR=CATCH S=66.63 CP=16.99

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 14, 1, 1, 1, 1, 1, 1 ]

[ "C", "Si", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8562999963760376, 0, 0, 2.3596999645233154, 0, 1.364799976348877, 2.3596999645233154, 1.1820000410079956, -0.6823999881744385, 2.3596999645233154, -1.1820000410079956, -0.6823999881744385, -0.4207000136375427, 0, 1.0218000411987305, -0.4207000136375427, 0.8848999738693237, -0.5109000205993652, -0.4207000136375427, -0.8848999738693237, -0.5109000205993652 ]

[ 1, 8, 1, 1, 7, 1, 1, 2, 1, 1, 6, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-32.6352

null

CATCH

kJ/mol

null

278.77992

J/mol/K

71.08616

J/mol/K

null

-19.81124

kJ/mol

MOPAC_3050/PM7_reference

Methylsilyl

3,050

0

2

C[SiH2]

3.1.0

C[SiH2-]

2024.03.5

C[SiH2]

20240905

[ "PM7" ]

Methylsilyl H=30.5 HR=RW1981

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 14, 6, 1, 1, 1, 1, 1 ]

[ "Si", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8212000131607056, 0, 0, -0.6942999958992004, 0, -1.2574000358581543, -0.7064999938011169, 0.04320000112056732, 1.249500036239624, 2.2423999309539795, 0.9395999908447266, -0.4115999937057495, 2.2469000816345215, -0.11460000276565552, 1.0163999795913696, 2.247299909591675, -0.8181999921798706, -0.6144999861717224 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 2, 7, 1, 2, 5, 1, 2, 6, 1 ]

127.612

null

RW1981

kJ/mol

null

31.522256

kJ/mol

MOPAC_3051/PM7_reference

Methyltin trichloride

3,051

0

1

C[Sn](Cl)(Cl)Cl

3.1.0

C[Sn](Cl)(Cl)Cl

2024.03.5

C[Sn](Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Methyltin trichloride H=-99.8 HR=KRZ1973

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 50, 17, 17, 17, 1, 1, 1 ]

[ "C", "Sn", "Cl", "Cl", "Cl", "H", "H", "H" ]

[ 0, 0, 0, 2.100100040435791, 0, 0, 2.9082000255584717, 0, 2.171999931335449, 2.9082000255584717, -1.88100004196167, -1.0859999656677246, 2.9082000255584717, 1.88100004196167, -1.0859999656677246, -0.4133000075817108, 0.8794999718666077, 0.5077999830245972, -0.4133000075817108, 0, -1.0155999660491943, -0.4133000075817108, -0.8794999718666077, 0.5077999830245972 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-417.5632

null

KRZ1973

kJ/mol

null

-362.359504

kJ/mol

MOPAC_3052/PM7_reference

Methyltrifluorogermane

3,052

0

1

C[Ge](F)(F)F

3.1.0

C[Ge](F)(F)F

2024.03.5

C[Ge](F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Methyltrifluorogermane D=3.8 DR=MCC1974

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 32, 9, 9, 9, 1, 1, 1 ]

[ "C", "Ge", "F", "F", "F", "H", "H", "H" ]

[ 0, 0, 0, 1.9737999439239502, 0, 0, 2.4751999378204346, 0, 1.3277000188827515, 2.4751999378204346, -1.1497999429702759, -0.6638000011444092, 2.4751999378204346, 1.1497999429702759, -0.6638000011444092, -0.33550000190734863, 0.895799994468689, 0.5171999931335449, -0.33550000190734863, 0, -1.0342999696731567, -0.33550000190734863, -0.895799994468689, 0.5171999931335449 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

null

3.8

MCC1974

D

-869.81176

kJ/mol

MOPAC_3053/PM7_reference

Mg(II)(H2O)4(H2S)2

3,053

2

1

O.O.O.O.S.S.[Mg+2]

3.1.0

O.O.O.O.S.S.[MgH4-2]

2024.03.5

O.O.O.O.[Mg].S.S

20240905

[ "CHARGE=2", "PM7" ]

Mg(II)(H2O)4(H2S)2 H=69.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 12, 8, 16, 8, 8, 16, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mg", "O", "S", "O", "O", "S", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2297000885009766, 0, 0, -0.2524000108242035, 0, -2.2980000972747803, -2.0808000564575195, 0.6347000002861023, 0.033900000154972076, -0.3871000111103058, -2.285599946975708, -0.14949999749660492, 0.3034000098705292, -0.3718000054359436, 2.268899917602539, 0.038600001484155655, 2.2362000942230225, 0.1678999960422516, 2.7276999950408936, 0.8285999894142151, -0.12449999898672104, 2.787100076675415, -0.6823999881744385, -0.4131999909877777, -0.40369999408721924, -1.3006000518798828, -2.603100061416626, -1.535099983215332, 0.3774000108242035, -2.4621999263763428, -2.8036000728607178, 0.227400004863739, 0.5414000153541565, -2.2174999713897705, 1.5987000465393066, 0.13449999690055847, -1.2519999742507935, -2.7237000465393066, -0.09690000116825104, 0.25519999861717224, -3.006700038909912, -0.24310000240802765, 0.10830000042915344, -1.69350004196167, 2.4189000129699707, 1.6416000127792358, -0.36320000886917114, 2.4177000522613525, 0.08460000157356262, 2.7369000911712646, 0.9975000023841858, 0.3127000033855438, 2.857599973678589, -0.5246999859809875 ]

[ 2, 9, 1, 2, 8, 1, 3, 10, 1, 3, 11, 1, 4, 13, 1, 4, 12, 1, 5, 15, 1, 5, 14, 1, 6, 17, 1, 6, 16, 1, 7, 19, 1, 7, 18, 1 ]

288.696

null

PW91D

kJ/mol

null

180.891056

kJ/mol

MOPAC_3054/PM7_reference

Mg(II)(Cp)CO2 (HUXSAU)

3,054

0

1

[CH]1C=CC=C1.[CH]1C=CC=C1.C1CCCO1.C1CCCO1.[Mg]

3.1.0

C1CCOC1.C1CCOC1.[MgH4-2].c1cc[cH-]c1.c1cc[cH-]c1

2024.03.5

C1CCOC1.C1CCOC1.C1=C[CH]C=C1.C1=C[CH]C=C1.[Mg]

20240905

[ "PM7" ]

Mg(II)(Cp)CO2 (HUXSAU) H=-63.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 ]

[ 12, 8, 8, 6, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 6, 1, 6, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1 ]

[ "Mg", "O", "O", "C", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "H", "C", "H", "C", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H" ]

[ 0, 0, 0, 2.1041998863220215, 0, 0, 0.37689998745918274, 0, -2.07069993019104, -1.079300045967102, 1.8459999561309814, 0.5699999928474426, -0.5932999849319458, -2.133500099182129, 0.1793999969959259, -0.47269999980926514, 2.790299892425537, -0.3391000032424927, -0.8133000135421753, 2.977400064468384, -1.3330999612808228, 0.5618000030517578, 3.437999963760376, 0.32179999351501465, 1.2014000415802002, 4.19189977645874, -0.0763000026345253, 0.6122999787330627, 2.9542999267578125, 1.6674000024795532, 1.2861000299453735, 3.306299924850464, 2.414599895477295, -2.539799928665161, -1.6861000061035156, 1.323799967765808, -3.555000066757202, -1.4637999534606934, 1.5654000043869019, -2.0078999996185303, -1.8602999448776245, 0.05220000073313713, -2.5422000885009766, -1.8480000495910645, -0.871399998664856, -0.017500000074505806, -2.649199962615967, -0.564300000667572, -0.3199000060558319, -2.1635000705718994, 1.6014000177383423, 0.6176000237464905, -2.424299955368042, 2.0392000675201416, -1.4966000318527222, -1.872499942779541, 2.2809998989105225, -1.6207000017166138, -1.8008999824523926, 3.3382999897003174, 2.7095000743865967, -1.294800043106079, -0.14579999446868896, 2.650099992752075, -1.4838999509811401, -1.2304999828338623, 2.101799964904785, -2.0315001010894775, 0.4138000011444092, 4.128300189971924, -1.1579999923706055, 0.4090000092983246, 4.86929988861084, -1.0286999940872192, -0.39719998836517334, 4.436500072479248, -2.056999921798706, 0.9674999713897705, 4.080900192260742, 0.08709999918937683, 1.3188999891281128, 4.29010009765625, -0.1729000061750412, 2.3701999187469482, 4.850800037384033, 0.8208000063896179, 1.0268000364303589, 2.6707000732421875, 0.6528000235557556, 1.1495000123977661, 2.013700008392334, 0.4542999863624573, 2.0172998905181885, 2.6298000812530518, 1.7253999710083008, 0.8736000061035156, -0.8385999798774719, 0.13590000569820404, -2.825200080871582, -1.5580999851226807, 0.7225000262260437, -2.2204999923706055, -1.1789000034332275, -0.9079999923706055, -2.9439001083374023, -0.45969998836517334, 0.8378999829292297, -4.127699851989746, -1.2608000040054321, 1.503100037574768, -4.488999843597412, -0.2703999876976013, 0.11259999871253967, -4.937399864196777, 0.819599986076355, 1.6223000288009644, -3.780400037765503, 0.603600025177002, 2.698899984359741, -3.655900001525879, 1.566499948501587, 1.5527000427246094, -4.587299823760986, 1.3260999917984009, 1.0049999952316284, -2.476599931716919, 2.264899969100952, 0.4368000030517578, -2.5806000232696533, 1.410599946975708, 1.7410000562667847, -1.6503000259399414, -0.3874000012874603, 2.0039000511169434, 1.829699993133545, -0.6572999954223633, 1.4984999895095825, 2.7339000701904297, -2.099900007247925, 1.503000020980835, 0.4909000098705292 ]

[ 2, 21, 1, 2, 30, 1, 3, 33, 1, 3, 42, 1, 4, 6, 2, 4, 47, 1, 4, 45, 1, 5, 16, 1, 5, 14, 2, 5, 17, 1, 6, 7, 1, 6, 8, 1, 8, 9, 1, 8, 10, 2, 10, 45, 1, 10, 11, 1, 12, 14, 1, 12, 13, 1, 12, 19, 2, 14, 15, 1, 17, 18, 1, 17, 19, 1, 19, 20, 1, 21, 22, 1, 21, 24, 1, 21, 23, 1, 24, 25, 1, 24, 26, 1, 24, 27, 1, 27, 29, 1, 27, 30, 1, 27, 28, 1, 30, 32, 1, 30, 31, 1, 33, 36, 1, 33, 35, 1, 33, 34, 1, 36, 38, 1, 36, 37, 1, 36, 39, 1, 39, 41, 1, 39, 40, 1, 39, 42, 1, 42, 43, 1, 42, 44, 1, 45, 46, 1 ]

-267.3576

null

PW91D

kJ/mol

null

-354.748808

kJ/mol

MOPAC_3055/PM7_reference

Magnesium EDTA (=)

3,055

-2

1

[O]C(=O)CN1CCN(CC(=O)[O])CC(=O)O[Mg-2]OC(=O)C1

3.1.0

O=C([O-])CN1CCN(CC(=O)[O-])CC(=O)O[Mg]OC(=O)C1

2024.03.5

C1CN(CC(=O)[O])CC(=O)O[Mg]OC(=O)CN1CC(=O)[O]

20240905

[ "CHARGE=-2", "PM7" ]

Magnesium EDTA (=) H=-467.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]

[ 12, 7, 7, 8, 8, 8, 6, 6, 6, 6, 8, 6, 8, 1, 1, 6, 8, 6, 8, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mg", "N", "N", "O", "O", "O", "C", "C", "C", "C", "O", "C", "O", "H", "H", "C", "O", "C", "O", "H", "H", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.669100046157837, 0, 0, 1.0923000574111938, 0, -2.440200090408325, 0.4936999976634979, -0.41609999537467957, 1.8839999437332153, 0.26080000400543213, -1.9483000040054321, -0.6272000074386597, 0.6740000247955322, 1.9493000507354736, 0.022700000554323196, 0.16910000145435333, 1.0489000082015991, -2.8847999572753906, 2.5111000537872314, 0.37139999866485596, -2.4507999420166016, 3.2616000175476074, -0.3698999881744385, -1.2898000478744507, -1.2889000177383423, 0.7026000022888184, -2.431299924850464, -2.1563000679016113, 0.7918999791145325, -3.301300048828125, 0.7922999858856201, -2.3111000061035156, -1.7028000354766846, 1.2980999946594238, -3.419300079345703, -1.9091999530792236, 3.0183000564575195, 0.13580000400543213, -3.406899929046631, 4.341800212860107, -0.13490000367164612, -1.3593000173568726, 1.6888999938964844, -0.708299994468689, 2.1686999797821045, 2.126499891281128, -0.8021000027656555, 3.3164000511169434, 1.8733999729156494, 2.3097000122070312, -0.03220000118017197, 2.269399881362915, 3.4130001068115234, -0.42260000109672546, 2.6006999015808105, 1.4702999591827393, -2.2846999168395996, 3.146899938583374, -1.4687999486923218, -1.4401999711990356, 2.996000051498413, 1.342900037765503, 0.47609999775886536, 0.7930999994277954, -1.3425999879837036, -2.9340999126434326, 2.7021000385284424, -1.048799991607666, 1.0246000289916992, -1.517799973487854, 0.4115000069141388, -1.2239999771118164, 2.9888999462127686, 1.3942999839782715, 1.5841000080108643, 3.977799892425537, 1.7137999534606934, 0.13689999282360077, 1.507699966430664, -1.7139999866485596, -3.6879000663757324, -0.21899999678134918, -1.3935999870300293, -3.385200023651123, 2.341900110244751, -2.006999969482422, 0.5695000290870667, 3.698899984359741, -1.2210999727249146, 1.4637000560760498, 0.4345000088214874, 2.005199909210205, -2.3650999069213867, 0.1770000010728836, 1.2264000177383423, -3.9732000827789307 ]

[ 1, 25, 1, 1, 4, 1, 2, 9, 1, 2, 22, 1, 2, 24, 1, 3, 23, 1, 3, 7, 1, 3, 8, 1, 4, 16, 1, 5, 12, 1, 6, 18, 1, 7, 33, 1, 7, 10, 1, 7, 32, 1, 8, 14, 1, 8, 20, 1, 8, 9, 1, 9, 21, 1, 9, 15, 1, 10, 11, 2, 10, 25, 1, 12, 23, 1, 12, 13, 2, 16, 24, 1, 16, 17, 2, 18, 19, 2, 18, 22, 1, 22, 27, 1, 22, 26, 1, 23, 28, 1, 23, 29, 1, 24, 30, 1, 24, 31, 1 ]

-1,957.2752

null

PW91D

kJ/mol

null

-1,845.344832

kJ/mol

MOPAC_3056/PM7_reference

Mg(OH)2.4(H2O)

3,056

0

1

O[Mg]O.O.O.O.O

3.1.0

O.O.O.O.O[Mg]O

2024.03.5

O.O.O.O.O[Mg]O

20240905

[ "PM7" ]

Mg(OH)2.4(H2O) H=-384.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 12, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mg", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.9206000566482544, 0, 0, -0.6312000155448914, 0, -2.1454999446868896, -0.7720000147819519, -2.0213000774383545, 0.7750999927520752, 0.6298999786376953, -0.002199999988079071, 2.14490008354187, 0.7753000259399414, 2.024899959564209, -0.7785999774932861, -1.9204000234603882, 0.002199999988079071, 0.00019999999494757503, 2.352799892425537, -0.6506999731063843, -0.49050000309944153, -2.3533999919891357, 0.6478999853134155, 0.4959999918937683, -0.8228999972343445, -2.5404000282287598, -0.035999998450279236, -1.6759999990463257, -1.5484000444412231, 0.8015999794006348, 0.8385999798774719, 2.5376999378204346, 0.03579999879002571, 1.6741000413894653, 1.5428999662399292, -0.8119999766349792, -1.5944000482559204, -0.01769999973475933, -1.8707000017166138, -0.46970000863075256, 0.942799985408783, -2.3387999534606934, 1.593500018119812, 0.01899999938905239, 1.8700000047683716, 0.47119998931884766, -0.9455999732017517, 2.336899995803833 ]

[ 1, 2, 1, 1, 7, 1, 2, 8, 1, 3, 15, 1, 3, 14, 1, 4, 10, 1, 4, 11, 1, 5, 16, 1, 5, 17, 1, 6, 13, 1, 6, 12, 1, 7, 9, 1 ]

-1,607.9112

null

PW91D

kJ/mol

null

-1,706.00508

kJ/mol

MOPAC_3057/PM7_reference

Mg(II)(H2O)5.OH

3,057

1

O[Mg+].O.O.O.O.O

3.1.0

O.O.O.O.O.O[MgH2-]

2024.03.5

O.O.O.O.O.O[Mg]

20240905

[ "CHARGE=1", "PM7" ]

Mg(II)(H2O)5.OH H=-258.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 12, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mg", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.161099910736084, 0, 0, 0.6129999756813049, 0, -2.119800090789795, 0.5095000267028809, -1.5384999513626099, 1.414199948310852, 0.5242000222206116, 1.0789999961853027, 1.795199990272522, -1.253600001335144, 1.7991000413894653, 0.032999999821186066, -1.513700008392334, -0.5012000203132629, -0.9018999934196472, 2.4779999256134033, 0.33629998564720154, -0.8646000027656555, 2.4509999752044678, 0.6776000261306763, 0.6468999981880188, -2.088200092315674, -1.186400055885315, -0.6942999958992004, 1.4483000040054321, -1.7884000539779663, 1.2949999570846558, 0.010400000028312206, -2.361799955368042, 1.2639000415802002, -2.0750999450683594, 1.2976000308990479, -0.26460000872612, -1.0608999729156494, 2.36899995803833, -0.7293999791145325, 0.7914999723434448, -0.9327999949455261, -2.349100112915039, -0.32659998536109924, 0.09809999912977219, -2.460200071334839, -0.11779999732971191, 1.819700002670288, 1.8825000524520874, 0.3368000090122223, 0.503600001335144, 2.563800096511841 ]

[ 1, 7, 1, 2, 8, 1, 2, 9, 1, 3, 16, 1, 3, 15, 1, 4, 12, 1, 4, 11, 1, 5, 17, 1, 5, 18, 1, 6, 14, 1, 6, 13, 1, 7, 10, 1 ]

-1,082.4008

null

PW91D

kJ/mol

null

-1,166.913416

kJ/mol

MOPAC_3058/PM7_reference

Mg(++)(H2O)6

3,058

2

1

O.O.O.O.O.O.[Mg+2]

3.1.0

O.O.O.O.O.O.[MgH4-2]

2024.03.5

O.O.O.O.O.O.[Mg]

20240905

[ "CHARGE=2", "PM7" ]

Mg(++)(H2O)6 H=-52.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 12, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mg", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0998001098632812, 0, 0, 0.003000000026077032, 0, -2.0998001098632812, 0.0003000000142492354, -2.0999999046325684, -0.0034000000450760126, -0.002199999988079071, -0.008299999870359898, 2.0998001098632812, -0.001500000013038516, 2.0994999408721924, 0.006099999882280827, -2.0998001098632812, 0.00279999990016222, 0.002099999925121665, 2.6579999923706055, 0.001500000013038516, -0.7829999923706055, 2.6586999893188477, 0.0003000000142492354, 0.7824000120162964, -2.6602001190185547, 0.00279999990016222, -0.7792999744415283, -2.6568000316619873, -0.00019999999494757503, 0.7858999967575073, 0.7831000089645386, -2.6582999229431152, -0.0031999999191612005, -0.7821000218391418, -2.6589999198913574, -0.005499999970197678, -0.7849000096321106, 2.657099962234497, 0.006500000134110451, 0.7806000113487244, 2.6589999198913574, 0.00860000029206276, 0.004600000102072954, -0.7828999757766724, -2.6579999923706055, 0.0020000000949949026, 0.7825000286102295, -2.6586999893188477, -0.003700000001117587, 0.7717999815940857, 2.6619999408721924, -0.0012000000569969416, -0.79339998960495, 2.6549999713897705 ]

[ 2, 8, 1, 2, 9, 1, 3, 17, 1, 3, 16, 1, 4, 13, 1, 4, 12, 1, 5, 19, 1, 5, 18, 1, 6, 14, 1, 6, 15, 1, 7, 10, 1, 7, 11, 1 ]

-218.8232

null

PW91D

kJ/mol

null

-220.906832

kJ/mol

MOPAC_3059/PM7_reference

Mg(II)2(Cp)2Cl4O2 (LAKLEO)

3,059

0

1

[Mg]C1C=CC=C1.[Mg]C1C=CC=C1.CCOCC.CCOCC.[Cl].[Cl]

3.1.0

CCOCC.CCOCC.[Cl-].[Cl-].[MgH2-]C1C=CC=C1.[MgH2-]C1C=CC=C1

2024.03.5

CCOCC.CCOCC.C1=CC(C=C1)[Mg].C1=CC(C=C1)[Mg].[Cl].[Cl]

20240905

[ "PM7" ]

Mg(II)2(Cp)2Cl4O2 (LAKLEO) H=-247.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 ]

[ 12, 12, 8, 6, 17, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

[ "Mg", "Mg", "O", "C", "Cl", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Cl", "O", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]

[ 0, 0, 0, 3.289599895477295, 0, 0, 3.458699941635132, 0, 2.0604000091552734, 4.803500175476074, -0.3749000132083893, -1.5227999687194824, 1.6222000122070312, -1.6608999967575073, 0.17589999735355377, 6.30649995803833, -1.5023000240325928, -0.1881999969482422, 6.700300216674805, -0.12540000677108765, -0.24060000479221344, 5.814300060272217, 0.5547999739646912, -1.0607999563217163, 3.6403000354766846, 1.3238999843597412, 2.5761001110076904, 4.61959981918335, 2.1115000247955322, 1.7278000116348267, 4.44189977645874, -0.9739999771118164, 2.4463999271392822, 4.255899906158447, -1.3401000499725342, 3.9056999683380127, 4.262700080871582, -0.251800000667572, -2.447999954223633, 4.6743998527526855, -2.585400104522705, -1.198699951171875, 6.82859992980957, -2.261899948120117, 0.34860000014305115, 7.556300163269043, 0.27790001034736633, 0.25189998745918274, 5.8649001121521, 1.5810999870300293, -1.3547999858856201, 2.5998001098632812, 1.7173999547958374, 2.5213000774383545, 3.9489998817443848, 1.257699966430664, 3.6324000358581543, 5.037600040435791, 2.963099956512451, 2.2799999713897705, 4.156300067901611, 2.5374999046325684, 0.8213000297546387, 5.479899883270264, 1.4967999458312988, 1.4047000408172607, 5.455900192260742, -0.5979999899864197, 2.2119998931884766, 4.191400051116943, -1.8320000171661377, 1.7752000093460083, 4.756999969482422, -2.289599895477295, 4.138899803161621, 3.189300060272217, -1.4700000286102295, 4.144000053405762, 4.660299777984619, -0.5853000283241272, 4.588399887084961, 1.6682000160217285, 1.6610000133514404, -0.1762000024318695, -0.14329999685287476, -0.0012000000569969416, -2.0631000995635986, -1.5277999639511108, 0.39959999918937683, 1.5003999471664429, -1.8640999794006348, 1.7063000202178955, 0.9621999859809875, -2.9848999977111816, 1.576200008392334, 0.1574999988079071, -3.4138998985290527, 0.20909999310970306, 0.19280000030994415, -2.55649995803833, -0.5002999901771545, 1.0183000564575195, -0.3418999910354614, -1.32260000705719, -2.578700065612793, -1.1059999465942383, 0.9882000088691711, -2.4614999294281006, -1.0039000511169434, 0.2556999921798706, 2.4326000213623047, -1.336899995803833, 2.608299970626831, 1.1957999467849731, -3.4797000885009766, 2.352799892425537, -0.3808000087738037, -4.273900032043457, -0.16769999265670776, -0.31380000710487366, -2.6364998817443848, -1.5271999835968018, 1.3030999898910522, -1.3393000364303589, -2.093600034713745, -1.7359000444412231, 0.6917999982833862, -1.7325999736785889, -2.5160999298095703, -0.6420999765396118, -1.253600001335144, -3.6370999813079834, -0.9024999737739563, 1.3444000482559204, -3.9209001064300537, -2.128499984741211, 0.6315000057220459, -2.233599901199341, -0.8457000255584717, 1.8449000120162964, -1.7924000024795532, -1.767199993133545, -2.9388999938964844, -2.2901999950408936, -0.8884000182151794, -2.525899887084961, -0.8260999917984009, -2.1923000812530518, -1.465000033378601, -1.420199990272522, -1.3796000480651855, 2.3046000003814697, -4.160299777984619, 0.16830000281333923, 1.448699951171875, -4.15310001373291, -1.3206000328063965, 0.5972999930381775, -4.603799819946289, 5.179299831390381, -1.667799949645996, -0.9778000116348267 ]

[ 1, 30, 1, 2, 4, 1, 3, 11, 1, 3, 9, 1, 4, 13, 1, 4, 8, 1, 4, 54, 1, 6, 54, 2, 6, 7, 1, 6, 15, 1, 7, 8, 2, 7, 16, 1, 8, 17, 1, 9, 10, 1, 9, 18, 1, 9, 19, 1, 10, 21, 1, 10, 22, 1, 10, 20, 1, 11, 24, 1, 11, 23, 1, 11, 12, 1, 12, 25, 1, 12, 26, 1, 12, 27, 1, 14, 54, 1, 29, 35, 1, 29, 36, 1, 30, 31, 1, 30, 34, 1, 30, 37, 1, 31, 32, 2, 31, 38, 1, 32, 39, 1, 32, 33, 1, 33, 40, 1, 33, 34, 2, 34, 41, 1, 35, 44, 1, 35, 43, 1, 35, 42, 1, 36, 45, 1, 36, 46, 1, 36, 47, 1, 42, 48, 1, 42, 50, 1, 42, 49, 1, 45, 53, 1, 45, 51, 1, 45, 52, 1 ]

-1,037.2136

null

PW91D

kJ/mol

null

-1,102.538392

kJ/mol

MOPAC_3060/PM7_reference

Mg(II)C2 (GIMNIZ)

3,060

0

1

CC[Mg]CC

3.1.0

CC[Mg]CC

2024.03.5

CC[Mg]CC

20240905

[ "PM7" ]

Mg(II)C2 (GIMNIZ) H=8.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 12, 6, 6, 1, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1 ]

[ "Mg", "C", "C", "H", "H", "H", "H", "H", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.065000057220459, 0, 0, 2.5589001178741455, 0, 1.4305000305175781, 2.385999917984009, -0.8822000026702881, -0.550000011920929, 2.3870999813079834, 0.880299985408783, -0.551800012588501, 3.6577000617980957, 0.003700000001117587, 1.4656000137329102, 2.2239999771118164, 0.8860999941825867, 1.9823999404907227, 2.229099988937378, -0.8889999985694885, 1.9804999828338623, -2.0650999546051025, 0.002099999925121665, 0.00989999994635582, -2.5680999755859375, -0.38760000467300415, -1.3631000518798828, -2.3838000297546387, 1.0010000467300415, 0.3003999888896942, -2.3833999633789062, -0.6947000026702881, 0.7821999788284302, -3.667099952697754, -0.4000999927520752, -1.388800024986267, -2.235599994659424, -1.3907999992370605, -1.6548000574111938, -2.2428998947143555, 0.3174999952316284, -2.1368000507354736 ]

[ 1, 2, 1, 1, 9, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1, 3, 6, 1, 3, 8, 1, 3, 7, 1, 9, 10, 1, 9, 11, 1, 9, 12, 1, 10, 15, 1, 10, 14, 1, 10, 13, 1 ]

34.3088

null

PW91D

kJ/mol

null

-71.454352

kJ/mol

MOPAC_3061/PM7_reference

Mg(II)C2N2 (MEENMG)

3,061

0

1

CN(CCN(C)C)C.C[Mg]C

3.1.0

CN(C)CCN(C)C.C[Mg]C

2024.03.5

CN(C)CCN(C)C.C[Mg]C

20240905

[ "PM7" ]

Mg(II)C2N2 (MEENMG) H=-16.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]

[ 12, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mg", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.5071001052856445, 0, 0, 1.5566999912261963, 0, -3.1254000663757324, -0.3025999963283539, 2.049799919128418, 0.039000000804662704, 4.843299865722656, 0.6229000091552734, -0.10599999874830246, 0.5702999830245972, 1.0183000564575195, -3.5439000129699707, 3.0790998935699463, -0.5810999870300293, -1.295199990272522, 2.547600030899048, 0.5740000009536743, -2.1846001148223877, -0.17589999735355377, -2.0536999702453613, 0.21950000524520874, 3.4962000846862793, -1.024399995803833, 1.065999984741211, 2.216900110244751, -0.5996000170707703, -4.303299903869629, 0.6599000096321106, 2.5220000743865967, -0.04859999939799309, -0.9498000144958496, 2.318700075149536, -0.7741000056266785, -0.7560999989509583, 2.2881999015808105, 0.984499990940094, 4.811800003051758, 1.4172999858856201, -0.8693000078201294, 5.092299938201904, 1.1059999465942383, 0.8533999919891357, 5.652299880981445, -0.07609999924898148, -0.364300012588501, 0.04479999840259552, 1.402500033378601, -2.648400068283081, -0.18690000474452972, 0.5408999919891357, -4.187099933624268, 0.996999979019165, 1.8741999864578247, -4.086299896240234, 3.8808000087738037, -1.13919997215271, -1.8152999877929688, 2.2525999546051025, -1.3151999711990356, -1.1217000484466553, 2.0559000968933105, 1.3361999988555908, -1.531000018119812, 3.382999897003174, 1.0959999561309814, -2.68969988822937, -1.0197999477386475, -2.24399995803833, 0.8568000197410583, -0.334199994802475, -2.454900026321411, -0.7667999863624573, 0.725600004196167, -2.4428000450134277, 0.6521999835968018, 3.812299966812134, -0.5630000233650208, 2.015700101852417, 2.4586000442504883, -1.382200002670288, 1.2069000005722046, 4.140399932861328, -1.8938000202178955, 0.8712999820709229, 2.7618000507354736, 0.11800000071525574, -4.9344000816345215, 1.4543999433517456, -1.1003999710083008, -4.923500061035156, 2.9235999584198, -1.3758000135421753, -3.968600034713745 ]

[ 1, 4, 1, 1, 9, 1, 2, 7, 1, 2, 5, 1, 2, 10, 1, 3, 11, 1, 3, 6, 1, 3, 8, 1, 4, 13, 1, 4, 12, 1, 4, 14, 1, 5, 15, 1, 5, 17, 1, 5, 16, 1, 6, 19, 1, 6, 20, 1, 6, 18, 1, 7, 8, 1, 7, 21, 1, 7, 22, 1, 8, 24, 1, 8, 23, 1, 9, 26, 1, 9, 27, 1, 9, 25, 1, 10, 30, 1, 10, 29, 1, 10, 28, 1, 11, 31, 1, 11, 32, 1, 11, 33, 1 ]

-69.4544

null

PW91D

kJ/mol

null

-92.868064

kJ/mol

MOPAC_3062/PM7_reference

Mg(II)C2O2 (DOBXIB)

3,062

0

1

COCCCC[Mg]CCCCOC

3.1.0

COCCCC[Mg]CCCCOC

2024.03.5

COCCCC[Mg]CCCCOC

20240905

[ "PM7" ]

Mg(II)C2O2 (DOBXIB) H=-101.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 ]

[ 12, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Mg", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.219099998474121, 0, 0, -0.7731999754905701, 0, -2.081399917602539, -0.3262999951839447, 2.021399974822998, 0.5324000120162964, -1.4763000011444092, 2.2083001136779785, -1.729599952697754, -0.574400007724762, 2.8849000930786133, -0.675000011920929, 0.9089999794960022, -0.8113999962806702, -3.0065999031066895, -0.3075000047683716, -1.9225000143051147, -2.2625999450683594, -0.6708999872207642, -1.1043000221252441, -3.8266000747680664, -1.1640000343322754, 1.247499942779541, -3.678800106048584, 0.3630000054836273, 1.59089994430542, -2.7834999561309814, -2.262200117111206, 1.6138999462127686, -1.211300015449524, -2.019200086593628, 2.9742000102996826, -2.310800075531006, -1.0601999759674072, 3.8326001167297363, -0.35850000381469727, 0.38029998540878296, 3.1921000480651855, -1.1404000520706177, 0.5548999905586243, 2.2945001125335693, 1.0973999500274658, -0.3939000070095062, -2.017699956893921, 0.5002999901771545, 2.739500045776367, 1.00409996509552, -0.8589000105857849, 2.7360999584198, -1.3075000047683716, -0.2874000072479248, 0.8219000101089478, -2.8877999782562256, 0.32910001277923584, -1.2278000116348267, -2.294100046157837, -0.13089999556541443, 2.468100070953369, 0.8156999945640564, -1.9011000394821167, 2.2548000812530518, 1.9247000217437744, -0.4900999963283539, 3.8248000144958496, 1.0752999782562256, -0.7398999929428101, 2.1273999214172363, -2.204699993133545, 0.7894999980926514, 3.8364999294281006, -1.264299988746643, -0.21819999814033508, 2.440999984741211, -1.597599983215332, -1.309399962425232, 0.6934999823570251, -3.823199987411499, 0.9142000079154968, 0.9225000143051147, -3.217600107192993, -0.7214000225067139, 1.9219000339508057, -1.6025999784469604, 1.7031999826431274, 2.8661000728607178, -2.9660000801086426, 1.0961999893188477, -1.1793999671936035, 1.9538999795913696, 1.1984000205993652, -0.7282999753952026, -1.9408999681472778, 1.5292999744415283, -0.15629999339580536, -1.0103000402450562, -2.8654000759124756, -0.6959999799728394, 1.3015999794006348, -2.6807000637054443 ]

[ 1, 17, 1, 1, 4, 1, 2, 18, 1, 2, 19, 1, 3, 34, 1, 3, 35, 1, 4, 6, 1, 4, 16, 1, 4, 32, 1, 5, 35, 1, 5, 13, 1, 5, 12, 1, 5, 6, 1, 6, 15, 1, 6, 14, 1, 7, 34, 1, 8, 34, 1, 9, 34, 1, 10, 35, 1, 11, 35, 1, 17, 21, 1, 17, 20, 1, 17, 33, 1, 18, 22, 1, 18, 24, 1, 18, 23, 1, 19, 27, 1, 19, 26, 1, 19, 25, 1, 20, 29, 1, 20, 25, 1, 20, 28, 1, 25, 31, 1, 25, 30, 1 ]

-423.8392

null

PW91D

kJ/mol

null

-523.79496

kJ/mol

MOPAC_3063/PM7_reference

Mg(II)CBrO2 (EMGBRE10)

3,063

0

1

CCOCC.CCOCC.CC[Mg].[Br]

3.1.0

Br.CCOCC.CCOCC.CC[MgH2-]

2024.03.5

CCOCC.CCOCC.CC[Mg].[Br]

20240905

[ "PM7" ]

Mg(II)CBrO2 (EMGBRE10) H=-192.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 ]

[ 12, 8, 8, 35, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

[ "Mg", "O", "O", "Br", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C" ]

[ 0, 0, 0, 2.1243999004364014, 0, 0, -0.8277000188827515, 0, -1.9953999519348145, -0.729200005531311, 2.462599992752075, 0.4968000054359436, -0.2150000035762787, -1.9052000045776367, 0.83160001039505, 2.611999988555908, 1.5937999486923218, 1.6237000226974487, 2.7135000228881836, -0.8572999835014343, -0.9690999984741211, 2.345099925994873, -0.4505000114440918, -2.384200096130371, -0.791700005531311, 1.256500005722046, -2.677299976348877, -0.7896999716758728, 1.0226999521255493, -4.1803998947143555, -2.096100091934204, -0.6621000170707703, -1.9872000217437744, 0.7307000160217285, -2.0876998901367188, 1.336400032043457, -0.3249000012874603, -2.6075000762939453, 0.014399999752640724, -1.4639999866485596, -2.849900007247925, 2.3238000869750977, -2.3417000770568848, -1.7592999935150146, 1.2525999546051025, -1.3039000034332275, -1.1060999631881714, 2.532900094985962, 2.1393001079559326, 2.0002999305725098, -0.48969998955726624, 3.767199993133545, 1.2768000364303589, -0.20999999344348907, 2.2811999320983887, -1.8423000574111938, -0.6814000010490417, 3.8052000999450684, -0.8795999884605408, -0.8032000064849854, 0.16619999706745148, 1.6933000087738037, -2.3248000144958496, -1.6287000179290771, 1.8984999656677246, -2.346400022506714, -0.45730000734329224, 1.9208999872207642, -4.716300010681152, -1.7855000495910645, 0.7696999907493591, -4.561999797821045, -0.1151999980211258, 0.20309999585151672, -4.457799911499023, -2.746500015258789, 0.04039999842643738, -0.014100000262260437, -2.4607999324798584, -0.7279999852180481, -3.026099920272827, -4.052599906921387, -0.5113999843597412, -1.0627000331878662, -3.284600019454956, 1.0580999851226807, -1.3487999439239502, 3.306299924850464, 0.9818999767303467, 2.2109999656677246, 1.6004999876022339, 1.3803999423980713, 2.0132999420166016, 2.8097000122070312, 2.651900053024292, 1.835800051689148, 2.8606998920440674, -1.0764000415802002, -3.123300075531006, 1.2654000520706177, -0.566100001335144, -2.5759999752044678, 2.6110999584198, 0.5914000272750854, -2.595400094985962, -1.805299997329712, -1.6757999658584595, -1.6303000450134277, -1.3907999992370605, -1.8991999626159668, 1.7788000106811523, -3.0901999473571777, 0.015300000086426735, -1.0636999607086182, 2.72160005569458, 1.2991000413894653, 0.13750000298023224 ]

[ 1, 5, 1, 2, 7, 1, 2, 39, 1, 3, 9, 1, 3, 11, 1, 5, 13, 1, 5, 12, 1, 5, 37, 1, 6, 39, 1, 6, 32, 1, 6, 31, 1, 6, 30, 1, 7, 8, 1, 7, 20, 1, 7, 19, 1, 8, 33, 1, 8, 35, 1, 8, 34, 1, 9, 10, 1, 9, 22, 1, 9, 21, 1, 10, 23, 1, 10, 24, 1, 10, 25, 1, 11, 27, 1, 11, 36, 1, 11, 38, 1, 14, 37, 1, 15, 37, 1, 16, 37, 1, 17, 39, 1, 18, 39, 1, 26, 38, 1, 28, 38, 1, 29, 38, 1 ]

-805.8384

null

PW91D

kJ/mol

null

-837.737216

kJ/mol

MOPAC_3064/PM7_reference

Mg(II)Cl4(2-) (DUPCOG)

3,064

-2

1

Cl[Mg-2]Cl.[Cl].[Cl]

3.1.0

Cl[Mg]Cl.[Cl-].[Cl-]

2024.03.5

[Mg](Cl)Cl.[Cl].[Cl]

20240905

[ "CHARGE=-2", "PM7" ]

Mg(II)Cl4(2-) (DUPCOG) H=-234.8 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 12, 17, 17, 17, 17 ]

[ "Mg", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.3094000816345215, 0, 0, -0.7699999809265137, 0, -2.1772000789642334, -0.7696999907493591, -1.8858000040054321, 1.0881999731063843, -0.7698000073432922, 1.885200023651123, 1.0893000364303589 ]

[ 1, 4, 1, 1, 5, 1 ]

-982.4032

null

PW91D

kJ/mol

null

-969.416064

kJ/mol

MOPAC_3065/PM7_reference

Mg(II)N4C(+) (FIZREM)

3,065

1

CN1CCCN(C)CCN(CCCN(CC1)C)C.C[Mg+]

3.1.0

CN1CCCN(C)CCN(C)CCCN(C)CC1.C[MgH2-]

2024.03.5

CN1CCCN(C)CCN(C)CCCN(C)CC1.C[Mg]

20240905

[ "CHARGE=1", "PM7" ]

Mg(II)N4C(+) (FIZREM) H=78.5 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 ]

[ 12, 6, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]

[ "Mg", "C", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N" ]

[ 0, 0, 0, 2.062700033187866, 0, 0, -1.5277999639511108, 0, -2.1203999519348145, -0.9539999961853027, -2.5325000286102295, 0.6510999798774719, -1.5228999853134155, 0.06350000202655792, 2.1266000270843506, -1.6269999742507935, 2.513700008392334, -1.940600037574768, -2.420099973678589, 1.1854000091552734, -2.009399890899658, -2.333899974822998, -1.2527999877929688, -2.074199914932251, -1.4270000457763672, -2.459399938583374, -1.7627999782562256, -1.7785999774932861, -3.1382999420166016, -0.424699991941452, -1.6792000532150269, -2.4423000812530518, 1.9390000104904175, -2.4444000720977783, -1.0982999801635742, 2.009399890899658, -2.2908999919891357, 1.3381999731063843, 2.0483999252319336, -1.3398000001907349, 2.5144999027252197, 1.7532000541687012, -1.6660000085830688, 3.2204999923706055, 0.42260000109672546, 0.43470001220703125, 3.2279999256134033, -0.833899974822998, -0.6934000253677368, 0.052299998700618744, -3.3427999019622803, 0.334199994802475, -3.2448999881744385, 0.8076000213623047, -0.7164999842643738, 0.00139999995008111, 3.367000102996826, 2.4019999504089355, 0.5354999899864197, -0.8709999918937683, 2.4026999473571777, -1.0218000411987305, -0.02979999966919422, 2.398900032043457, 0.4853000044822693, 0.9014000296592712, -0.9257000088691711, 2.5843000411987305, -2.8008999824523926, -2.3359999656677246, 3.3626999855041504, -2.067699909210205, -3.016200065612793, 1.0715999603271484, -1.0749000310897827, -3.1435999870300293, 1.2431000471115112, -2.853800058364868, -2.8861000537872314, -1.4242000579833984, -3.024899959564209, -3.108099937438965, -1.1426000595092773, -1.2832000255584717, -0.3546999990940094, -2.155900001525879, -1.754699945449829, -1.50409996509552, -3.202399969100952, -2.581399917602539, -2.859800100326538, -3.0148000717163086, -0.20200000703334808, -1.6159000396728516, -4.237199783325195, -0.5045999884605408, -0.964900016784668, -2.5188000202178955, 2.7883999347686768, -2.4007999897003174, -3.2774999141693115, 2.084399938583374, -3.036600112915039, -0.9684000015258789, 1.0745999813079834, -3.170599937438965, -1.1412999629974365, 2.852299928665161, -2.865299940109253, 1.5339000225067139, 2.9809000492095947, -3.0441999435424805, 1.242900013923645, 1.235200047492981, -0.2793000042438507, 2.1721999645233154, 1.7402000427246094, -1.3898999691009521, 3.2502999305725098, 2.5801000595092773, -1.4428000450134277, 4.308300018310547, 0.5076000094413757, -2.754199981689453, 3.1572000980377197, 0.20919999480247498, 1.0520000457763672, 2.6229000091552734, -1.5226999521255493, 0.9646000266075134, 3.251699924468994, 0.1348000019788742, 0.38499999046325684, 4.257800102233887, -1.22160005569458, -1.2598999738693237, 0.2818000018596649, -4.259799957275391, 0.09179999679327011, 0.817799985408783, -3.211699962615967, -0.17669999599456787, -0.909600019454956, -3.4999001026153564, 0.8450000286102295, -3.307800054550171, -0.16930000483989716, 0.9911999702453613, -2.663100004196167, 1.4799000024795532, 0.24070000648498535, -4.266499996185303, 1.2089999914169312, 0.049400001764297485, -0.7871999740600586, 3.2611000537872314, -1.308500051498413, -0.20190000534057617, 4.27400016784668, -0.1761000007390976, 0.9498999714851379, 3.525099992752075, -0.883400022983551, 2.5773000717163086, -0.6624000072479248 ]

[ 1, 2, 1, 2, 20, 1, 2, 21, 1, 2, 22, 1, 3, 17, 1, 3, 8, 1, 3, 7, 1, 4, 10, 1, 4, 18, 1, 4, 11, 1, 5, 12, 1, 5, 13, 1, 5, 19, 1, 6, 23, 1, 6, 24, 1, 6, 7, 1, 6, 55, 1, 7, 26, 1, 7, 25, 1, 8, 27, 1, 8, 9, 1, 8, 28, 1, 9, 30, 1, 9, 29, 1, 9, 10, 1, 10, 32, 1, 10, 31, 1, 11, 12, 1, 11, 34, 1, 11, 33, 1, 12, 35, 1, 12, 36, 1, 13, 38, 1, 13, 14, 1, 13, 37, 1, 14, 15, 1, 14, 39, 1, 14, 40, 1, 15, 55, 1, 15, 42, 1, 15, 41, 1, 16, 43, 1, 16, 45, 1, 16, 55, 1, 16, 44, 1, 17, 46, 1, 17, 48, 1, 17, 47, 1, 18, 49, 1, 18, 51, 1, 18, 50, 1, 19, 52, 1, 19, 54, 1, 19, 53, 1 ]

328.444

null

PW91D

kJ/mol

null

412.868752

kJ/mol

MOPAC_3066/PM7_reference

Mg(II)N6(2+) (DOTZIV)

3,066

2

1

C[C][N][Mg+2][N][C]C.CC#N.CC#N.CC#N.CC#N

3.1.0

CC#N.CC#N.CC#N.CC#N.C[C-2][N-][Mg][N-][C-2]C

2024.03.5

CC#N.CC#N.CC#N.CC#N.C[C][N][Mg][N][C]C

20240905

[ "CHARGE=2", "PM7" ]

Mg(II)N6(2+) (DOTZIV) H=339.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 12, 7, 6, 6, 1, 1, 1, 7, 6, 6, 1, 1, 1, 7, 6, 6, 1, 1, 1, 7, 6, 6, 1, 1, 1, 7, 6, 6, 1, 1, 1, 7, 6, 6, 1, 1, 1 ]

[ "Mg", "N", "C", "C", "H", "H", "H", "N", "C", "C", "H", "H", "H", "N", "C", "C", "H", "H", "H", "N", "C", "C", "H", "H", "H", "N", "C", "C", "H", "H", "H", "N", "C", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.523699998855591, 0, 0, 3.680799961090088, 0, 0.020600000396370888, 5.111400127410889, -0.0005000000237487257, 0.04619999974966049, 5.521699905395508, 0.029899999499320984, 1.0800000429153442, 5.547800064086914, 0.8755999803543091, -0.484499990940094, 5.548600196838379, -0.9024999737739563, -0.4366999864578247, 0.0010000000474974513, -1.7920000553131104, 1.7769999504089355, -0.0008999999845400453, -2.6171998977661133, 2.588399887084961, -0.00279999990016222, -3.637399911880493, 3.5917000770568848, -0.852400004863739, -4.347099781036377, 3.4786999225616455, -0.07930000126361847, -3.224299907684326, 4.622200012207031, 0.9218999743461609, -4.256400108337402, 3.5743000507354736, -0.0020000000949949026, -1.7589999437332153, -1.8099000453948975, -0.005100000184029341, -2.559799909591675, -2.6452999114990234, -0.008799999952316284, -3.5499000549316406, -3.678299903869629, 0.27239999175071716, -4.559700012207031, -3.304500102996826, 0.7041000127792358, -3.314199924468994, -4.49970006942749, -1.006600022315979, -3.664400100708008, -4.157700061798096, -2.524199962615967, 0.001500000013038516, 0.0015999999595806003, -3.6814000606536865, 0.002199999988079071, 0.003100000089034438, -5.112299919128418, 0.003000000026077032, 0.004900000058114529, -5.5416998863220215, -0.08150000125169754, -1.0183000564575195, -5.54010009765625, -0.8410000205039978, 0.5906000137329102, -5.539299964904785, 0.9320999979972839, 0.4440999925136566, -0.0007999999797903001, 1.8113000392913818, -1.7580000162124634, -0.00019999999494757503, 2.6431000232696533, -2.5625, 0, 3.6717000007629395, -3.557300090789795, 0.414900004863739, 4.632599830627441, -3.17930006980896, 0.6061999797821045, 3.402899980545044, -4.451000213623047, -1.021399974822998, 3.9024999141693115, -3.9342000484466553, -0.002400000113993883, 1.7578999996185303, 1.8113000392913818, -0.0034000000450760126, 2.563800096511841, 2.6417999267578125, -0.005400000140070915, 3.559799909591675, 3.669100046157837, -0.3237000107765198, 4.558800220489502, 3.296299934387207, -0.6934000253677368, 3.3087000846862793, 4.506999969482422, 0.9987999796867371, 3.705399990081787, 4.126100063323975 ]

[ 1, 2, 1, 1, 8, 1, 2, 3, 1, 3, 4, 1, 4, 6, 1, 4, 7, 1, 4, 5, 1, 8, 9, 1, 9, 10, 1, 10, 11, 1, 10, 13, 1, 10, 12, 1, 14, 15, 3, 15, 16, 1, 16, 18, 1, 16, 19, 1, 16, 17, 1, 20, 21, 3, 21, 22, 1, 22, 23, 1, 22, 25, 1, 22, 24, 1, 26, 27, 3, 27, 28, 1, 28, 30, 1, 28, 31, 1, 28, 29, 1, 32, 33, 3, 33, 34, 1, 34, 35, 1, 34, 37, 1, 34, 36, 1 ]

1,421.3048

null

PW91D

kJ/mol

null

1,717.222384

kJ/mol

MOPAC_3067/PM7_reference

Mg(II)O2Br2 (MGBEET)

3,067

0

1

CCOCC.CCOCC.[Br].[Br].[Mg]

3.1.0

Br.Br.CCOCC.CCOCC.[MgH4-2]

2024.03.5

CCOCC.CCOCC.[Mg].[Br].[Br]

20240905

[ "PM7" ]

Mg(II)O2Br2 (MGBEET) H=-238.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]

[ 12, 35, 35, 8, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Mg", "Br", "Br", "O", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.573499917984009, 0, 0, -1.523900032043457, 0, -2.0889999866485596, -0.4390000104904175, -1.7791999578475952, 0.9907000064849854, 0.51419997215271, -2.1233999729156494, 2.017400026321411, 0.49799999594688416, -0.9629999995231628, 2.993499994277954, -2.8010001182556152, 0.6029000282287598, 1.2373000383377075, -1.7661999464035034, 1.5085999965667725, 1.8716000318527222, -0.8065999746322632, 2.821000099182129, 0.0917000025510788, 0.5209000110626221, 2.9296000003814697, -0.6287000179290771, -0.6444000005722046, 1.7107000350952148, 1.006500005722046, 0.3246000111103058, -3.835900068283081, -1.6050000190734863, 0.5929999947547913, -2.10509991645813, -1.6140999794006348, 1.45169997215271, -3.1168999671936035, -0.4440000057220459, -0.8510000109672546, -3.7660999298095703, 0.6064000129699707, -1.61080002784729, -2.5034000873565674, -0.4383000135421753, 0.16120000183582306, -3.0625998973846436, 2.481600046157837, 1.5073000192642212, -2.2813000679016113, 1.552299976348877, 1.1923999786376953, -1.1541999578475952, 3.8261001110076904, -0.49959999322891235, -0.8101000189781189, 3.4240000247955322, 0.8385999798774719, -0.012000000104308128, 2.545799970626831, -2.436199903488159, -0.427700012922287, 1.080399990081787, -3.694499969482422, 0.5105000138282776, 1.8686000108718872, -3.144700050354004, 0.983299970626831, 0.26159998774528503, -1.284600019454956, 1.056399941444397, 2.762700080871582, -2.1839001178741455, 2.492000102996826, 2.1549999713897705, -1.6586999893188477, 2.6101999282836914, -0.5814999938011169, -1.0204999446868896, 3.7112998962402344, 0.7105000019073486, 0.6305000185966492, 2.2155001163482666, -1.464900016784668, 0.6495000123977661, 3.9265999794006348, -1.0729999542236328, 1.3730000257492065, 2.7799999713897705, 0.05849999934434891, 0.48159998655319214, -2.974400043487549, -0.9394999742507935, -0.6626999974250793, -2.8357999324798584, 0.04100000113248825 ]

[ 4, 33, 1, 4, 5, 1, 5, 18, 1, 5, 17, 1, 5, 6, 1, 6, 21, 1, 6, 20, 1, 6, 19, 1, 7, 24, 1, 7, 22, 1, 7, 23, 1, 7, 8, 1, 8, 11, 1, 8, 26, 1, 8, 25, 1, 9, 10, 1, 9, 27, 1, 9, 28, 1, 9, 11, 1, 10, 29, 1, 10, 30, 1, 10, 31, 1, 12, 32, 1, 13, 32, 1, 14, 32, 1, 15, 33, 1, 16, 33, 1, 32, 33, 1 ]

-996.6288

null

PW91D

kJ/mol

null

-971.072928

kJ/mol

MOPAC_3068/PM7_reference

Mg(II)O4(2+) (INSMGC)

3,068

2

1

O.O.O.O.[Mg+2]

3.1.0

O.O.O.O.[MgH4-2]

2024.03.5

O.O.O.O.[Mg]

20240905

[ "CHARGE=2", "PM7" ]

Mg(II)O4(2+) (INSMGC) H=104.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 12, 8, 8, 8, 1, 1, 1, 1, 1, 1, 8, 1, 1 ]

[ "Mg", "O", "O", "O", "H", "H", "H", "H", "H", "H", "O", "H", "H" ]

[ 0, 0, 0, 2.0104000568389893, 0, 0, -0.6337000131607056, 0, -1.9082000255584717, -0.6970999836921692, 1.6018999814987183, 0.9944000244140625, 2.5866000652313232, -0.49869999289512634, -0.603600025177002, -1.3665000200271606, -0.5343999862670898, -2.260499954223633, -0.27709999680519104, 0.5358999967575073, -2.6364998817443848, -0.911899983882904, 2.466099977493286, 0.6025999784469604, -0.8830000162124634, 1.6490999460220337, 1.9467999935150146, -1.6109999418258667, -1.692199945449829, 1.3588999509811401, -0.7202000021934509, -1.600100040435791, 0.9810000061988831, 2.577699899673462, 0.5078999996185303, 0.6057000160217285, -0.22769999504089355, -2.4166998863220215, 1.1756999492645264 ]

[ 2, 5, 1, 2, 12, 1, 3, 7, 1, 3, 6, 1, 4, 8, 1, 4, 9, 1, 10, 11, 1, 11, 13, 1 ]

435.9728

null

PW91D

kJ/mol

null

455.675256

kJ/mol

MOPAC_3069/PM7_reference

Mg(II)O4Cl2 (CEXWUX10)

3,069

0

1

C[C](O[Mg])OCC.CCOC(=O)C.[Cl].[Cl].O.O

3.1.0

CCOC(C)=O.CCO[C-](C)O[MgH2-].O.O.[Cl-].[Cl-]

2024.03.5

CCOC(=O)C.CCO[C](C)O[Mg].O.O.[Cl].[Cl]

20240905

[ "PM7" ]

Mg(II)O4Cl2 (CEXWUX10) H=-481.0 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 12, 17, 8, 8, 6, 6, 6, 6, 17, 8, 8, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

[ "Mg", "Cl", "O", "O", "C", "C", "C", "C", "Cl", "O", "O", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O" ]

[ 0, 0, 0, 2.3094000816345215, 0, 0, 0.1071000024676323, 0, -2.1491000652313232, -0.013399999588727951, 2.1684000492095947, -0.6998000144958496, -0.6614000201225281, 2.8896000385284424, 0.039400000125169754, 1.3351999521255493, 3.3141000270843506, 1.269700050354004, -2.07669997215271, 3.300299882888794, -0.10740000009536743, 1.5858999490737915, 3.507699966430664, 2.7544000148773193, -2.0615999698638916, 0.3395000100135803, 0.800599992275238, 0.46779999136924744, 0.35839998722076416, 2.1960999965667725, 0.20720000565052032, -2.055999994277954, -0.5120999813079834, 0.852400004863739, -2.77239990234375, 0.24789999425411224, 0.4171000123023987, -3.0977001190185547, 1.4639999866485596, 2.145400047302246, -3.4195001125335693, -0.08070000261068344, -0.8281999826431274, -2.5141000747680664, 1.9185999631881714, -1.3431999683380127, -3.50219988822937, 2.9474000930786133, 0.6535999774932861, 0.7925999760627747, -2.3406999111175537, 1.6725000143051147, 2.327500104904175, 0.8906000256538391, 1.7939000129699707, 4.104499816894531, 0.6495000123977661, -2.6440999507904053, 3.147599935531616, 0.8310999870300293, -2.1719000339508057, 4.360599994659424, -0.3808000087738037, -2.585599899291992, 2.686800003051758, -0.8766999840736389, 1.0679999589920044, 2.761899948120117, 3.368499994277954, 1.2318999767303467, 4.492300033569336, 3.0929999351501465, 2.658900022506714, 3.4463999271392822, 2.98009991645813, 0.04769999906420708, 1.208799958229065, 2.403899908065796, 2.957900047302246, -2.6600000858306885, -0.06030000001192093, 2.1359000205993652, -3.844899892807007, -1.0961999893188477, 2.4242000579833984, -4.212299823760986, 0.6294000148773193, -0.5637000203132629, -1.5295000076293945, 2.3619000911712646, -1.5246000289916992, -2.3815999031066895, 1.0662000179290771, -2.262500047683716, -3.122999906539917, 3.414599895477295, -1.5709999799728394, -4.476099967956543, 2.4976000785827637, -0.6085000038146973, -3.6735999584198, 3.7448999881744385, 0.7092000246047974, -0.7541000247001648, -2.3262999057769775, 1.4284000396728516, 0.49540001153945923, 2.2781999111175537, -0.08940000087022781, 3.4583001136779785, 1.121399998664856 ]

[ 1, 11, 1, 3, 17, 1, 3, 35, 1, 4, 5, 2, 5, 7, 1, 5, 37, 1, 6, 19, 1, 6, 18, 1, 6, 37, 1, 6, 8, 1, 7, 22, 1, 7, 21, 1, 7, 20, 1, 8, 25, 1, 8, 24, 1, 8, 23, 1, 10, 36, 1, 10, 26, 1, 12, 11, 1, 12, 14, 1, 12, 13, 1, 13, 15, 1, 14, 28, 1, 14, 27, 1, 14, 29, 1, 15, 31, 1, 15, 30, 1, 15, 16, 1, 16, 33, 1, 16, 32, 1, 16, 34, 1 ]

-2,012.504

null

PW91D

kJ/mol

null

-2,043.913288

kJ/mol

MOPAC_3070/PM7_reference

Mg(II)O5Br2 (GUPJAC)

3,070

0

1

COCCOCCOCCOCCOC.[Br].[Br].[Mg]

3.1.0

Br.Br.COCCOCCOCCOCCOC.[MgH4-2]

2024.03.5

COCCOCCOCCOCCOC.[Mg].[Br].[Br]

20240905

[ "PM7" ]

Mg(II)O5Br2 (GUPJAC) H=-329.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 ]

[ 12, 35, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35, 8 ]

[ "Mg", "Br", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Br", "O" ]

[ 0, 0, 0, 2.652400016784668, 0, 0, -0.08070000261068344, 0, -2.251800060272217, -0.5076000094413757, 2.1844000816345215, -0.7698000073432922, -0.07249999791383743, -2.195499897003174, -0.5885999798774719, -0.02889999933540821, 1.3813999891281128, 1.7651000022888184, -0.3921999931335449, -1.3138999938964844, -2.6912999153137207, 0.4422000050544739, -2.3287999629974365, -1.9148000478744507, 0.06830000132322311, -0.5619999766349792, 3.003200054168701, 0.6238999962806702, -3.0048999786376953, 0.3619000017642975, 1.0463999509811401, 0.5842999815940857, -2.896399974822998, 0.031199999153614044, -2.5552000999450684, 1.6972999572753906, 0.689300000667572, 0.829800009727478, 2.8698999881744385, -0.6200000047683716, 3.0762999057769775, 0.3416999876499176, 0.47929999232292175, 2.6350998878479004, 1.3061000108718872, -1.6380000114440918, 2.299499988555908, -1.6298999786376953, -1.4747999906539917, -1.3875000476837158, -2.424799919128418, -0.27160000801086426, -1.4098000526428223, -3.7811999320983887, 1.523900032043457, -2.0957000255584717, -1.930999994277954, 0.275299996137619, -3.3631999492645264, -2.260200023651123, -1.0400999784469604, -0.5246999859809875, 2.987499952316284, 0.42399999499320984, -1.0911999940872192, 3.9024999141693115, 1.7138999700546265, -2.8117001056671143, 0.3093000054359436, 0.4090999960899353, -4.065100193023682, 0.14730000495910645, 1.1956000328063965, 1.5241999626159668, -2.338099956512451, 1.9386999607086182, -0.04520000144839287, -2.8236000537872314, 0.7915999889373779, 0.7903000116348267, -3.9400999546051025, -1.0770000219345093, -2.5311999320983887, 1.6750999689102173, 0.38530001044273376, -3.17549991607666, 2.537400007247925, 0.5027999877929688, 1.4575999975204468, 3.7571001052856445, 1.7735999822616577, 0.784500002861023, 2.64739990234375, -1.622499942779541, 2.969899892807007, 0.805899977684021, -0.4708999991416931, 4.107399940490723, -0.0203000009059906, 0.5916000008583069, 3.332200050354004, 2.152899980545044, 1.458400011062622, 2.488100051879883, 0.8079000115394592, -2.580699920654297, 2.187299966812134, -1.0809999704360962, -1.593500018119812, 3.2613000869750977, -2.148900032043457, -1.5298000574111938, 1.4664000272750854, -2.338900089263916, -2.569200038909912, -0.3869999945163727, 0.3391999900341034, 0.5544999837875366, -1.2329000234603882, 1.839400053024292 ]

[ 3, 11, 1, 3, 7, 1, 4, 16, 1, 4, 14, 1, 5, 8, 1, 5, 10, 1, 6, 15, 1, 6, 13, 1, 7, 18, 1, 7, 17, 1, 7, 8, 1, 8, 20, 1, 8, 19, 1, 9, 40, 1, 9, 13, 1, 9, 21, 1, 9, 22, 1, 10, 24, 1, 10, 23, 1, 10, 12, 1, 11, 27, 1, 11, 26, 1, 11, 25, 1, 12, 28, 1, 12, 40, 1, 12, 29, 1, 13, 31, 1, 13, 30, 1, 14, 33, 1, 14, 32, 1, 14, 15, 1, 15, 35, 1, 15, 34, 1, 16, 38, 1, 16, 37, 1, 16, 36, 1 ]

-1,378.2096

null

PW91D

kJ/mol

null

-1,391.422672

kJ/mol

MOPAC_3071/PM7_reference

Mg(II)O6 (BESXON)

3,071

0

1

OC(C(=O)O[Mg]OC(=O)C(CC(=O)O)O)CC(=O)O.O.O

3.1.0

O.O.O=C(O)CC(O)C(=O)O[Mg]OC(=O)C(O)CC(=O)O

2024.03.5

C(C(C(=O)O[Mg]OC(=O)C(CC(=O)O)O)O)C(=O)O.O.O

20240905

[ "PM7" ]

Mg(II)O6 (BESXON) H=-651.1 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 ]

[ 12, 8, 8, 8, 1, 1, 6, 1, 1, 6, 8, 8, 1, 8, 1, 1, 8, 6, 8, 6, 1, 8, 1, 1, 1, 6, 1, 1, 6, 8, 8, 1, 8, 6, 6 ]

[ "Mg", "O", "O", "O", "H", "H", "C", "H", "H", "C", "O", "O", "H", "O", "H", "H", "O", "C", "O", "C", "H", "O", "H", "H", "H", "C", "H", "H", "C", "O", "O", "H", "O", "C", "C" ]

[ 0, 0, 0, 2.1312999725341797, 0, 0, 0.3019999861717224, 0, -1.888700008392334, -1.4277000427246094, 1.5964000225067139, -0.679099977016449, 2.82450008392334, 1.357200026512146, -1.4107999801635742, 2.4981000423431396, 0.6534000039100647, 0.6571999788284302, 3.8931000232696533, -0.5742999911308289, -1.5080000162124634, 3.7070000171661377, -1.4158999919891357, -2.223900079727173, 4.702400207519531, 0.024700000882148743, -1.9800000190734863, 4.326099872589111, -1.1157000064849854, -0.1835000067949295, 4.379499912261963, -2.275899887084961, 0.15489999949932098, 4.66480016708374, -0.12080000340938568, 0.6615999937057495, 4.718599796295166, -0.3986000120639801, 1.6234999895095825, 0.414000004529953, 1.80840003490448, 1.2071000337600708, 0.1266999989748001, 2.5137999057769775, 0.588100016117096, -0.37549999356269836, 1.7127000093460083, 1.8013999462127686, -1.4127000570297241, -0.05909999832510948, 1.350000023841858, -1.4545999765396118, -1.0886000394821167, 2.1149001121520996, -2.358599901199341, -1.391800045967102, 2.8543999195098877, -0.1339000016450882, -1.933500051498413, 2.107100009918213, -0.3005000054836273, -2.984800100326538, 2.418600082397461, 0.22660000622272491, -1.965000033378601, 0.7290999889373779, -2.251499891281128, 1.2265000343322754, -0.2978000044822693, -1.4557000398635864, 1.371000051498413, -1.6328999996185303, 1.1346999406814575, -2.357300043106079, 0.6169000267982483, 0.9047999978065491, -1.2020000219345093, 2.959399938583374, 0.7709000110626221, -0.09009999781847, 2.87719988822937, 0.7197999954223633, -1.420699954032898, 4.04010009765625, 2.3264000415802, -1.5157999992370605, 2.62280011177063, 3.2776999473571777, -0.8057000041007996, 2.854300022125244, 2.4719998836517334, -2.6939001083374023, 1.9882999658584595, 3.3798000812530518, -2.8213999271392822, 1.5573999881744385, 1.819200038909912, -0.4957999885082245, -3.4282000064849854, 1.4967999458312988, -0.1446000039577484, -2.316699981689453, 2.6296000480651855, 0.2696000039577484, -1.3157000541687012 ]

[ 1, 3, 1, 1, 17, 1, 2, 35, 1, 2, 6, 1, 3, 34, 1, 4, 24, 1, 4, 23, 1, 7, 8, 1, 7, 9, 1, 7, 35, 1, 7, 10, 1, 10, 11, 2, 10, 12, 1, 12, 13, 1, 14, 15, 1, 14, 16, 1, 17, 18, 1, 18, 20, 1, 18, 19, 2, 20, 22, 1, 20, 21, 1, 20, 26, 1, 22, 25, 1, 26, 29, 1, 26, 27, 1, 26, 28, 1, 29, 31, 1, 29, 30, 2, 31, 32, 1, 33, 34, 2, 34, 35, 1, 35, 5, 1 ]

-2,724.2024

null

PW91D

kJ/mol

null

-2,788.372408

kJ/mol

MOPAC_3072/PM7_reference

Mg(II)O6 (DACAMG)

3,072

0

1

CC(=CC(=O)C)O[Mg]OC(=CC(=O)C)C.O.O

3.1.0

CC(=O)C=C(C)O[Mg]OC(C)=CC(C)=O.O.O

2024.03.5

CC(=CC(=O)C)O[Mg]OC(=CC(=O)C)C.O.O

20240905

[ "PM7" ]

Mg(II)O6 (DACAMG) H=-388.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 ]

[ 12, 8, 8, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 6, 6, 1, 1, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

[ "Mg", "O", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "C", "C", "H", "H", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C" ]

[ 0, 0, 0, 1.981600046157837, 0, 0, -0.16099999845027924, 0, -1.9319000244140625, 1.6620999574661255, -0.6011000275611877, 2.592900037765503, 0.4415000081062317, -0.08269999921321869, -4.167200088500977, 4.646500110626221, 0.7698000073432922, -1.2417000532150269, 4.395400047302246, -0.12630000710487366, 0.2662999927997589, 4.605999946594238, -1.0039000511169434, -1.2621999979019165, -0.6514999866485596, -0.06239999830722809, -4.296899795532227, 0.8198999762535095, -0.9879000186920166, -4.658400058746338, 0.8560000061988831, 0.7861999869346619, -4.694499969482422, 2.188699960708618, -0.4431999921798706, 1.7825000286102295, 1.0046000480651855, -1.2424999475479126, 2.2653000354766846, -0.12800000607967377, -1.738800048828125, 0.9377999901771545, -1.8723000288009644, 0.45719999074935913, 0.5169000029563904, 0.30799999833106995, 1.461400032043457, 1.567199945449829, -1.22160005569458, -2.348900079727173, 1.0759999752044678, -2.740000009536743, -0.4318999946117401, 0.6553000211715698, -0.5705000162124634, 1.5298999547958374, 1.9809999465942383, 0.8382999897003174, 0.8754000067710876, 2.1830999851226807, -1.0758999586105347, -3.79229998588562, 1.4706000089645386, -2.48799991607666, -1.789199948310852, 0.9169999957084656, -4.1616997718811035, 0.05460000038146973, 0.5777999758720398, -1.617799997329712, -4.010700225830078, 2.3994998931884766, -0.020500000566244125, -4.064300060272217, 1.6233999729156494, -1.4753999710083008, -4.452300071716309, 0.6884999871253967, -4.204699993133545, 1.143399953842163, 0.42329999804496765, -4.687300205230713, -0.41780000925064087, -0.2630000114440918, -4.717299938201904, -0.179299995303154, 1.4938000440597534, 2.896199941635132, -0.15109999477863312, -3.156899929046631, -3.3454999923706055, -2.444000005722046, 1.0192999839782715, 4.156499862670898, -0.11209999769926071, -0.8073999881744385, 2.670799970626831, -0.06930000334978104, -1.0449999570846558, 2.1728999614715576, -0.09759999811649323, -2.3501999378204346, 0.819599986076355, -0.05790000036358833, -2.709700107574463 ]

[ 1, 3, 1, 1, 14, 1, 2, 33, 2, 3, 35, 1, 4, 12, 1, 4, 13, 1, 5, 11, 1, 5, 10, 1, 5, 9, 1, 5, 35, 1, 6, 32, 1, 7, 32, 1, 8, 32, 1, 14, 17, 1, 15, 18, 2, 16, 19, 1, 16, 20, 1, 17, 22, 2, 17, 21, 1, 18, 23, 1, 18, 22, 1, 21, 26, 1, 21, 25, 1, 21, 24, 1, 22, 31, 1, 23, 28, 1, 23, 27, 1, 23, 29, 1, 30, 34, 1, 32, 33, 1, 33, 34, 1, 34, 35, 2 ]

-1,624.6472

null

PW91D

kJ/mol

null

-1,734.35168

kJ/mol

MOPAC_3073/PM7_reference

Mg(II)O6 (DAVGAI)

3,073

0

1

O=C(c1c[nH]c(=O)[nH]c1=O)O[Mg]OC(=O)c1c[nH]c(=O)[nH]c1=O.O.O

3.1.0

O.O.O=C(O[Mg]OC(=O)c1c[nH]c(=O)[nH]c1=O)c1c[nH]c(=O)[nH]c1=O

2024.03.5

C1=C(C(=O)NC(=O)N1)C(=O)O[Mg]OC(=O)C2=CNC(=O)NC2=O.O.O

20240905

[ "PM7" ]

Mg(II)O6 (DAVGAI) H=-519.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 ]

[ 12, 8, 8, 8, 8, 7, 1, 7, 1, 6, 6, 6, 6, 6, 1, 8, 1, 1, 6, 8, 6, 6, 1, 1, 7, 1, 6, 8, 7, 1, 6, 1, 8, 8, 8 ]

[ "Mg", "O", "O", "O", "O", "N", "H", "N", "H", "C", "C", "C", "C", "C", "H", "O", "H", "H", "C", "O", "C", "C", "H", "H", "N", "H", "C", "O", "N", "H", "C", "H", "O", "O", "O" ]

[ 0, 0, 0, 1.9448000192642212, 0, 0, 0.24289999902248383, 0, -2.142699956893921, 0.5328999757766724, -2.1229000091552734, -0.4408000111579895, -2.857100009918213, -4.898099899291992, 2.676800012588501, -1.7081999778747559, -2.9730000495910645, 2.187000036239624, -0.9322999715805054, -3.25, 2.797499895095825, -3.850100040435791, -3.440999984741211, 1.2279000282287598, -4.638700008392334, -4.080599784851074, 1.1361000537872314, -2.8610999584198, -0.04010000079870224, 0.012600000016391277, -2.7657999992370605, -1.385599970817566, 0.6974999904632568, -1.6243000030517578, -1.7410999536514282, 1.496500015258789, -2.793299913406372, -3.8477001190185547, 2.0820999145507812, -3.8308000564575195, -2.227299928665161, 0.5763999819755554, -4.715400218963623, -1.9694000482559204, -0.03750000149011612, 0.13189999759197235, 2.2399001121520996, -0.09459999948740005, 0.3395000100135803, 2.481300115585327, 0.8223000168800354, -0.8393999934196472, 2.4198999404907227, -0.1768999993801117, 2.6393001079559326, 0.9124000072479248, -0.555400013923645, 3.719599962234497, 1.3114999532699585, -0.16130000352859497, 2.0866000652313232, 1.5202000141143799, -1.8291000127792358, 0.9110999703407288, 0.9855999946594238, -2.460200071334839, 0.804099977016449, -1.99590003490448, -1.3739999532699585, 1.393399953842163, -2.092600107192993, 0.04410000145435333, 0.48069998621940613, 1.6395000219345093, -3.637500047683716, -0.3693999946117401, 1.3027000427246094, -4.102799892425537, 1.1203999519348145, 2.75819993019104, -4.181000232696533, 0.73580002784729, 3.3178999423980713, -5.180600166320801, 2.273900032043457, 3.214900016784668, -3.4962000846862793, 2.746500015258789, 4.029300212860107, -3.885699987411499, 2.7251999378204346, 2.6078999042510986, -2.343100070953369, 3.6250998973846436, 3.0380001068115234, -1.863700032234192, -1.8101999759674072, 0.6791999936103821, 0.005100000184029341, -3.9361000061035156, 0.2948000133037567, -0.44859999418258667, -0.588699996471405, -1.107699990272522, 1.7020000219345093 ]

[ 1, 2, 1, 1, 33, 1, 2, 19, 1, 3, 22, 2, 4, 23, 1, 4, 24, 1, 5, 13, 2, 6, 12, 1, 6, 13, 1, 6, 7, 1, 8, 14, 1, 8, 9, 1, 8, 13, 1, 10, 34, 2, 10, 33, 1, 10, 11, 1, 11, 14, 2, 11, 12, 1, 12, 35, 2, 14, 15, 1, 16, 18, 1, 16, 17, 1, 19, 21, 1, 19, 20, 2, 21, 22, 1, 21, 31, 2, 22, 25, 1, 25, 27, 1, 25, 26, 1, 27, 28, 2, 27, 29, 1, 29, 30, 1, 29, 31, 1, 31, 32, 1 ]

-2,175.2616

null

PW91D

kJ/mol

null

-2,178.918416

kJ/mol

MOPAC_3074/PM7_reference

Mg(II)O6 (FELGUY)

3,074

0

1

CC(=O)O[Mg]OC(=O)C.O.O.O.O

3.1.0

CC(=O)O[Mg]OC(C)=O.O.O.O.O

2024.03.5

CC(=O)O[Mg]OC(=O)C.O.O.O.O

20240905

[ "PM7" ]

Mg(II)O6 (FELGUY) H=-527.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 12, 8, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 1, 1, 1, 1, 6, 8, 6, 1, 1, 1, 8 ]

[ "Mg", "O", "O", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "H", "H", "H", "H", "C", "O", "C", "H", "H", "H", "O" ]

[ 0, 0, 0, 2.180500030517578, 0, 0, 0.2160000056028366, 0, -1.9563000202178955, -1.9524999856948853, 0.08560000360012054, -2.3368000984191895, -0.7674999833106995, 0.13410000503063202, -2.740600109100342, -0.46540001034736633, 0.32989999651908875, -4.193699836730957, -1.3995000123977661, -2.242300033569336, -0.2328999936580658, -2.0322000980377197, -1.0815000534057617, -1.1069999933242798, 2.377000093460083, 0.7950999736785889, -0.527400016784668, 2.3254001140594482, 0.27320000529289246, 0.9437999725341797, 0.6168000102043152, 0.3377000093460083, -4.3867998123168945, -0.8873000144958496, 1.281000018119812, -4.549799919128418, -0.9199000000953674, -0.46959999203681946, -4.7957000732421875, 0.5863000154495239, 1.968999981880188, 0.6651999950408936, -1.8806999921798706, 1.1886999607086182, 0.09780000150203705, 0.10760000348091125, -0.9567000269889832, 1.721500039100647, -0.2370000034570694, 2.433799982070923, 0.881600022315979, 0.9814000129699707, 1.6619000434875488, 1.552899956703186, -2.4530999660491943, 0.6075000166893005, 0.632099986076355, -2.1352999210357666, 0.9660999774932861, -0.8514000177383423, 0.8313000202178955, -0.5214999914169312, 2.663599967956543, 1.531599998474121, 0.5117999911308289, 2.5534000396728516, 0.8210999965667725, -1.298699975013733, 3.944200038909912, 0.980400025844574, -2.3698999881744385, 3.755500078201294, 1.601099967956543, -0.9445000290870667, 4.632400035858154, -0.15119999647140503, -1.1999000310897827, 4.447199821472168, -1.7587000131607056, -1.3517999649047852, -0.1817999929189682 ]

[ 1, 3, 1, 1, 16, 1, 2, 9, 1, 2, 10, 1, 3, 5, 1, 4, 5, 2, 5, 6, 1, 6, 13, 1, 6, 12, 1, 6, 11, 1, 7, 27, 1, 8, 27, 1, 14, 17, 1, 14, 18, 1, 15, 20, 1, 15, 19, 1, 16, 21, 1, 21, 22, 2, 21, 23, 1, 23, 24, 1, 23, 26, 1, 23, 25, 1 ]

-2,207.8968

null

PW91D

kJ/mol

null

-2,299.706312

kJ/mol

MOPAC_3075/PM7_reference

Mg(II)O6(-) (GAPSEV)

3,075

-1

1

O=CC(=CO[Mg-]OC=C(C=O)C=O)C=O.O=C[C](C=O)C=O

3.1.0

O=CC(C=O)=CO[Mg]OC=C(C=O)C=O.O=C[C-](C=O)C=O

2024.03.5

C(=C(C=O)C=O)O[Mg]OC=C(C=O)C=O.C(=O)[C](C=O)C=O

20240905

[ "CHARGE=-1", "PM7" ]

Mg(II)O6(-) (GAPSEV) H=-475.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 12, 8, 8, 8, 6, 6, 6, 6, 8, 8, 8, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

[ "Mg", "O", "O", "O", "C", "C", "C", "C", "O", "O", "O", "C", "C", "C", "C", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C" ]

[ 0, 0, 0, 2.0329999923706055, 0, 0, -0.053199999034404755, 0, -2.047800064086914, 4.480599880218506, 0.6581000089645386, -3.1126999855041504, 0.057100001722574234, 2.3524999618530273, 2.2864999771118164, 0.07729999721050262, 3.3828001022338867, 3.2871999740600586, -0.05249999836087227, 1.0073000192642212, 2.726300001144409, 0.14920000731945038, 2.749300003051758, 0.930400013923645, 0.008100000210106373, 3.174499988555908, 4.487199783325195, -0.08510000258684158, -0.008700000122189522, 2.0260000228881836, 0.16120000183582306, 2.0322000980377197, -0.07259999960660934, -2.4605000019073486, -2.172800064086914, -0.11819999665021896, -3.535900115966797, -3.1226999759674072, -0.1729000061750412, -1.13510000705719, -2.668100118637085, -0.13830000162124634, -2.803299903869629, -0.795799970626831, -0.048700001090765, -4.718200206756592, -2.8215999603271484, -0.17589999735355377, -0.08150000125169754, -2.027600049972534, -0.10750000178813934, -2.029599905014038, 0.163100004196167, 0.009700000286102295, 2.958899974822998, 0.6797000169754028, -4.39109992980957, 3.812299966812134, 0.25459998846054077, -0.796999990940094, 0.697700023651123, 0.32409998774528503, -3.827199935913086, 0.16130000352859497, 4.430200099945068, 2.953900098800659, -0.1193000003695488, 0.8126000165939331, 3.812299966812134, 0.22779999673366547, 3.8280999660491943, 0.7016000151634216, -3.2816998958587646, -4.194499969482422, -0.2160000056028366, -0.9818000197410583, -3.761899948120117, -0.19120000302791595, -3.873800039291382, -0.520799994468689, -0.040300000458955765, 2.2862000465393066, 0.31859999895095825, -2.3454999923706055, 3.28629994392395, 0.5659000277519226, -3.3450000286102295, 2.7281999588012695, 0.1890999972820282, -1.0015000104904175, 0.9343000054359436, 0.21799999475479126, -2.7528998851776123 ]

[ 1, 17, 1, 1, 10, 1, 2, 30, 2, 3, 31, 2, 4, 29, 2, 5, 8, 1, 5, 7, 2, 5, 6, 1, 6, 22, 1, 6, 9, 2, 7, 10, 1, 7, 23, 1, 8, 11, 2, 8, 24, 1, 12, 13, 1, 12, 14, 2, 12, 15, 1, 13, 25, 1, 13, 16, 2, 14, 26, 1, 14, 17, 1, 15, 27, 1, 15, 18, 2, 19, 29, 1, 20, 30, 1, 21, 31, 1, 28, 29, 1, 28, 31, 1, 28, 30, 1 ]

-1,989.0736

null

PW91D

kJ/mol

null

-1,994.839152

kJ/mol

MOPAC_3076/PM7_reference

Mg(II)S2N2O2 (EHUFUI)

3,076

0

1

C1CCCO1.C1CCCO1.S=C1C=C[C](C=N1)C(F)(F)F.S=C1C=C[C](C=N1)C(F)(F)F.[Mg]

3.1.0

C1CCOC1.C1CCOC1.FC(F)(F)[c-]1ccc(=S)nc1.FC(F)(F)[c-]1ccc(=S)nc1.[MgH4-2]

2024.03.5

C1CCOC1.C1CCOC1.C1=CC(=S)N=C[C]1C(F)(F)F.C1=CC(=S)N=C[C]1C(F)(F)F.[Mg]

20240905

[ "PM7" ]

Mg(II)S2N2O2 (EHUFUI) H=-447.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 ]

[ 12, 16, 7, 8, 9, 6, 6, 1, 6, 1, 6, 6, 1, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 16, 6, 7, 8, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 6, 6, 6, 1, 1, 6, 9, 9, 9, 1, 9, 9 ]

[ "Mg", "S", "N", "O", "F", "C", "C", "H", "C", "H", "C", "C", "H", "C", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "S", "C", "N", "O", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "C", "C", "C", "H", "H", "C", "F", "F", "F", "H", "F", "F" ]

[ 0, 0, 0, 2.25219988822937, 0, 0, 1.718999981880188, 0, -2.571899890899658, -0.5705000162124634, 1.9986000061035156, -0.43650001287460327, 4.317299842834473, -0.00039999998989515007, -6.45989990234375, 2.730299949645996, 0.09120000153779984, -1.6823999881744385, 4.059999942779541, 0.28189998865127563, -2.1085000038146973, 4.876299858093262, 0.2992999851703644, -1.389299988746643, 4.299099922180176, 0.4675000011920929, -3.463599920272827, 5.315800189971924, 0.6599000096321106, -3.8169000148773193, 3.2332000732421875, 0.421999990940094, -4.373700141906738, 1.9538999795913696, 0.12039999663829803, -3.885499954223633, 1.073099970817566, 0.005799999926239252, -4.532299995422363, 3.444999933242798, 0.7666000127792358, -5.807700157165527, -0.16439999639987946, 2.458699941635132, -1.7353999614715576, -0.2513999938964844, 1.6098999977111816, -2.441499948501587, 0.8921999931335449, 2.740299940109253, -1.5879000425338745, -1.0871000289916992, 3.6277999877929688, -2.0910000801086426, -0.5547000169754028, 4.592800140380859, -2.0585999488830566, -1.4853999614715576, 3.531399965286255, -3.1150999069213867, -2.2170000076293945, 3.5822999477386475, -1.041100025177002, -2.1821000576019287, 4.468299865722656, -0.38580000400543213, -3.2123000621795654, 3.5873000621795654, -1.5134999752044678, -1.9641000032424927, 2.2927000522613525, -0.2574000060558319, -2.0701000690460205, 2.381700038909912, 0.8371999859809875, -2.5606000423431396, 1.44350004196167, -0.6370999813079834, -1.6098999977111816, -1.3375999927520752, -0.7049000263214111, -1.4478000402450562, -2.8863000869750977, 0.09989999979734421, -0.7189000248908997, -2.9484000205993652, 1.236799955368042, -0.5810999870300293, 0.7648000121116638, 1.8805999755859375, -0.9104999899864197, -0.2298000007867813, 2.8638999462127686, -0.19020000100135803, -1.0652999877929688, 2.759200096130371, -1.9249000549316406, -0.5526000261306763, 2.5736000537872314, -0.8296999931335449, 0.46799999475479126, 4.224999904632568, -1.8276000022888184, 0.6140000224113464, 4.6691999435424805, -0.2549000084400177, -0.1306000053882599, 4.951300144195557, -0.1436000019311905, 1.8216999769210815, 3.943000078201294, -0.8403000235557556, 2.6594998836517334, 4.109600067138672, 0.7113999724388123, 1.9930000305175781, 4.616000175476074, 0.2921000123023987, 1.7335000038146973, 2.4784998893737793, 0.11879999935626984, 2.643199920654297, 1.878999948501587, 1.3367999792099, 1.389799952507019, 2.370699882507324, -0.5928000211715698, -4.123799800872803, 1.8756999969482422, -1.211899995803833, -5.291399955749512, 1.4117000102996826, -1.9752000570297241, -5.227799892425537, 0.23749999701976776, -2.097899913787842, -4.019999980926514, -0.4302000105381012, -2.6786000728607178, -3.948199987411499, -1.3488999605178833, -2.468600034713745, -6.122499942779541, -0.15189999341964722, -1.086899995803833, -6.590400218963623, 2.1301000118255615, -0.32350000739097595, -6.5696001052856445, 3.2232000827789307, -2.253000020980835, -7.0792999267578125, 2.5585999488830566, -0.5702000260353088, -7.572500228881836, 1.389799952507019, 0.027499999850988388, -4.098700046539307, 2.7822000980377197, 2.350600004196167, 0.7279999852180481, -6.5696001052856445, 3.912400007247925, 2.0065999031066895, -5.982100009918213 ]

[ 2, 6, 2, 3, 12, 2, 3, 6, 1, 4, 15, 1, 4, 24, 1, 5, 14, 1, 6, 7, 1, 7, 9, 2, 7, 8, 1, 9, 11, 1, 9, 10, 1, 11, 14, 1, 11, 12, 1, 12, 13, 1, 14, 54, 1, 14, 55, 1, 15, 16, 1, 15, 18, 1, 15, 17, 1, 18, 20, 1, 18, 19, 1, 18, 21, 1, 21, 23, 1, 21, 22, 1, 21, 24, 1, 24, 26, 1, 24, 25, 1, 27, 28, 2, 28, 46, 1, 28, 29, 1, 29, 43, 2, 30, 40, 1, 30, 31, 1, 31, 33, 1, 31, 32, 1, 31, 34, 1, 34, 37, 1, 34, 35, 1, 34, 36, 1, 37, 40, 1, 37, 38, 1, 37, 39, 1, 40, 41, 1, 40, 42, 1, 43, 44, 1, 43, 53, 1, 44, 45, 1, 44, 49, 1, 45, 46, 2, 45, 48, 1, 46, 47, 1, 49, 52, 1, 49, 51, 1, 49, 50, 1 ]

-1,871.5032

null

PW91D

kJ/mol

null

-1,815.148904

kJ/mol

MOPAC_3077/PM7_reference

Mg(II)S2O4 (KIWSEO)

3,077

0

1

S=c1ccccn1[O].[Mg]On1ccccc1=S.O.O

3.1.0

O.O.[MgH2-]On1ccccc1=S.[O-]n1ccccc1=S

2024.03.5

C1=CC(=S)N(C=C1)[O].C1=CC(=S)N(C=C1)O[Mg].O.O

20240905

[ "PM7" ]

Mg(II)S2O4 (KIWSEO) H=-156.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 12, 16, 8, 8, 1, 1, 7, 6, 6, 1, 6, 1, 6, 1, 6, 1, 16, 6, 7, 8, 8, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1 ]

[ "Mg", "S", "O", "O", "H", "H", "N", "C", "C", "H", "C", "H", "C", "H", "C", "H", "S", "C", "N", "O", "O", "H", "H", "C", "C", "C", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.305000066757202, 0, 0, 0.43070000410079956, 0, -2.2337000370025635, 0.10920000076293945, 2.126699924468994, 0.8281999826431274, -0.5663999915122986, 2.051800012588501, 1.5286999940872192, 0.9496999979019165, 2.163100004196167, 1.3164000511169434, 1.603600025177002, 0.39169999957084656, -2.5905001163482666, 2.6159000396728516, 0.4607999920845032, -1.6572999954223633, 3.879300117492676, 0.8838000297546387, -2.0822999477386475, 4.694799900054932, 0.9466999769210815, -1.3562999963760376, 4.101099967956543, 1.2236000299453735, -3.413300037384033, 5.0879998207092285, 1.5501999855041504, -3.7383999824523926, 3.050800085067749, 1.1450999975204468, -4.325399875640869, 3.200000047683716, 1.4093999862670898, -5.371300220489502, 1.7928999662399292, 0.7271000146865845, -3.897200107574463, 0.9300000071525574, 0.652999997138977, -4.566699981689453, -2.3017001152038574, 0.050700001418590546, -0.08250000327825546, -2.6714999675750732, -0.37689998745918274, 1.5707000494003296, -1.6796000003814697, -0.35920000076293945, 2.527400016784668, -0.47530001401901245, -0.03440000116825104, 2.2002999782562256, -0.09239999949932098, -2.123800039291382, -0.7979000210762024, 0.6037999987602234, -2.070499897003174, -1.4814000129699707, -0.9186999797821045, -2.158900022506714, -1.3116999864578247, -1.916200041770935, -0.6754000186920166, 3.830899953842163, -3.205199956893921, -1.017799973487854, 4.232600212097168, -4.237299919128418, -1.042099952697754, 3.296600103378296, -3.9667999744415283, -0.7245000004768372, 1.969499945640564, -4.76800012588501, -0.7451000213623047, 1.2252000570297241, -5.248300075531006, -1.3098000288009644, 3.6012001037597656, -3.3931000232696533, -1.2661999464035034, 5.276100158691406, -1.0650999546051025, -0.6485000252723694, 4.519100189208984 ]

[ 1, 20, 1, 2, 8, 2, 3, 7, 1, 4, 6, 1, 4, 5, 1, 7, 15, 1, 7, 8, 1, 8, 9, 1, 9, 11, 2, 9, 10, 1, 11, 13, 1, 11, 12, 1, 13, 14, 1, 13, 15, 2, 15, 16, 1, 17, 18, 2, 18, 27, 1, 18, 19, 1, 19, 20, 1, 19, 24, 1, 21, 22, 1, 21, 23, 1, 24, 25, 2, 24, 31, 1, 25, 26, 1, 25, 30, 1, 26, 27, 2, 26, 29, 1, 27, 28, 1 ]

-656.4696

null

PW91D

kJ/mol

null

-611.416288

kJ/mol

MOPAC_3078/PM7_reference

MgH(CCH)

3,078

0

1

[MgH]C#C

3.1.0

C#C[MgH]

2024.03.5

C#C[MgH]

20240905

[ "PM7" ]

MgH(CCH) H=80.3 HR=GPSS1993

[ 1, 2, 3, 4, 5 ]

[ 1, 12, 6, 6, 1 ]

[ "H", "Mg", "C", "C", "H" ]

[ 0, 0, 0, 1.6806999444961548, 0, 0, 3.691200017929077, 0, 0, 4.899700164794922, 0, 0, 5.924799919128418, 0, 0 ]

[ 1, 2, 1, 2, 3, 1, 3, 4, 3, 4, 5, 1 ]

335.9752

null

GPSS1993

kJ/mol

null

296.05984

kJ/mol

MOPAC_3079/PM7_reference

MgH(CH=CH2)

3,079

0

1

[MgH]C=C

3.1.0

C=C[MgH]

2024.03.5

C=C[MgH]

20240905

[ "PM7" ]

MgH(CH=CH2) H=57.6 HR=GPSS1993

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 1, 12, 6, 1, 6, 1, 1 ]

[ "H", "Mg", "C", "H", "C", "H", "H" ]

[ 0, 0, 0, 1.680799961090088, 0, 0, 3.7365000247955322, -0.0031999999191612005, 0, 4.178299903869629, -0.9794999957084656, 0, 4.436200141906738, 1.1197999715805054, 0, 4.009200096130371, 2.1092000007629395, 0, 5.517099857330322, 1.1503000259399414, 0 ]

[ 1, 2, 1, 2, 3, 1, 3, 4, 1, 3, 5, 2, 5, 6, 1, 5, 7, 1 ]

240.9984

null

GPSS1993

kJ/mol

null

162.21368

kJ/mol

MOPAC_3080/PM7_reference

MgN3O2

3,080

0

1

c1ccc(nc1)[N]C1=[N]=C(C=C1)[N]c1ccccn1.O=C1O[Mg]O[C]1O

3.1.0

C1=CC([N-]c2ccccn2)=[N+]=C1[N-]c1ccccn1.O=C1O[Mg]O[C-]1O

2024.03.5

C1=CC(=NC=C1)[N]C2=[N]=C(C=C2)[N]C3=NC=CC=C3.[C]1(C(=O)O[Mg]O1)O

20240905

[ "PM7" ]

MgN3O2 H=-127.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 12, 8, 8, 7, 7, 7, 7, 7, 6, 1, 1, 6, 6, 6, 6, 6, 1, 6, 6, 1, 1, 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1 ]

[ "Mg", "O", "O", "N", "N", "N", "N", "N", "C", "H", "H", "C", "C", "C", "C", "C", "H", "C", "C", "H", "H", "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.0731000900268555, 0, 0, 0.23499999940395355, 0, -1.9294999837875366, -2.027400016784668, 0.05640000104904175, 1.1066999435424805, -0.11020000278949738, 2.3879001140594482, 0.8450999855995178, -2.47979998588562, 2.4655001163482666, 1.3034000396728516, -0.25360000133514404, -2.3828001022338867, 0.7681000232696533, -2.6328999996185303, -2.3255999088287354, 1.1877000331878662, 2.45169997215271, -0.0027000000700354576, -1.176300048828125, -5.028299808502197, 1.5240999460220337, 1.4758000373840332, -5.116700172424316, -1.231600046157837, 1.4142999649047852, -4.251500129699707, 0.7922999858856201, 1.3724000453948975, -2.7964999675750732, 1.207800030708313, 1.2336000204086304, -1.226699948310852, 3.050600051879883, 1.2496999502182007, -1.1611000299453735, 4.42110013961792, 1.6256999969482422, 0.05829999968409538, 5.070499897003174, 1.5901000499725342, 0.13289999961853027, 6.120500087738037, 1.8756999969482422, 1.2050000429153442, 4.373700141906738, 1.1861000061035156, 1.073799967765808, 3.0371999740600586, 0.8202999830245972, -0.310699999332428, -6.197299957275391, 1.469599962234497, 4.3495001792907715, -0.006800000090152025, -0.6830000281333923, -4.294000148773193, -0.5475000143051147, 1.3423000574111938, -2.867799997329712, -1.0473999977111816, 1.1820000410079956, -1.4242000579833984, -2.9916000366210938, 1.0983999967575073, -1.4638999700546265, -4.390399932861328, 1.3566999435424805, -0.29510000348091125, -5.123300075531006, 1.2800999879837036, 0.9077000021934509, -4.48199987411499, 0.954800009727478, 0.8809000253677368, -3.113300085067749, 0.7039999961853027, 1.8229999542236328, -0.002899999963119626, -3.5225000381469727, 3.73580002784729, -0.005900000222027302, -1.4706000089645386, 1.4056999683380127, -0.001500000013038516, -2.4026999473571777, -2.0766000747680664, 4.924300193786621, 1.9332000017166138, 2.170599937438965, 4.866300106048584, 1.1598999500274658, 1.934000015258789, 2.4351999759674072, 0.4991999864578247, -2.4193999767303467, -4.849100112915039, 1.6073999404907227, 1.8350000381469727, -5.041100025177002, 0.8985000252723694, 1.7882000207901, -2.550600051879883, 0.44760000705718994 ]

[ 1, 3, 1, 1, 2, 1, 2, 9, 1, 3, 31, 1, 4, 23, 2, 4, 13, 2, 5, 19, 1, 5, 14, 2, 6, 13, 1, 6, 14, 1, 7, 28, 1, 7, 24, 2, 8, 24, 1, 8, 23, 1, 9, 31, 1, 9, 30, 1, 10, 12, 1, 11, 22, 1, 12, 13, 1, 12, 22, 2, 14, 15, 1, 15, 16, 2, 15, 32, 1, 16, 18, 1, 16, 17, 1, 18, 19, 2, 18, 33, 1, 19, 34, 1, 20, 26, 1, 21, 30, 1, 22, 23, 1, 24, 25, 1, 25, 26, 2, 25, 35, 1, 26, 27, 1, 27, 28, 2, 27, 36, 1, 28, 37, 1, 29, 31, 2 ]

-535.1336

null

PW91D

kJ/mol

null

-254.182184

kJ/mol

MOPAC_3081/PM7_reference

Mn(acac)3

3,081

0

5

C[C]1C=C(C)O[Mn]23(O1)(O[C](C)C=C(O3)C)O[C](C)C=C(O2)C

3.1.0

CC1=C[C-](C)O[Mn]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3

2024.03.5

CC1=C[C](C)O[Mn]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C

20240905

[ "UHF", "QUINTET", "RELSCF=50", "PM7" ]

Mn(acac)3 H=-285.2 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]

[ 25, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mn", "O", "O", "O", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.875599980354309, 0, 0, -0.38850000500679016, 0, -1.9740999937057495, -1.8675999641418457, -0.2782999873161316, 0.1274999976158142, 0.16779999434947968, 1.8672000169754028, -0.2540999948978424, -0.1729000061750412, 0.5224999785423279, 1.934399962425232, 0.11100000143051147, -1.867799997329712, 0.13619999587535858, 2.4574999809265137, -0.11110000312328339, -1.1512000560760498, 3.9554998874664307, -0.14259999990463257, -0.9524000287055969, 1.9463000297546387, -0.20059999823570251, -2.4340999126434326, 0.5728999972343445, -0.1551000028848648, -2.7641000747680664, 0.17579999566078186, -0.2824999988079071, -4.215700149536133, -2.6084001064300537, 0.758400022983551, -0.008700000122189522, -4.069900035858154, 0.3939000070095062, 0.0625, -2.243299961090088, 2.0941998958587646, -0.18449999392032623, -0.9230999946594238, 2.5394999980926514, -0.27469998598098755, -0.6496000289916992, 4.012899875640869, -0.4406000077724457, -0.062199998646974564, -0.3765000104904175, 2.8017001152038574, -0.09369999915361404, 0.12189999967813492, 4.227099895477295, 0.0658000037074089, -1.7655999660491943, 2.5768001079559326, 0.125, -2.3657000064849854, 1.330899953842163, 0.23510000109672546, -3.8705999851226807, 1.2438000440597534, 4.221199989318848, -0.04230000078678131, 0.11129999905824661, 4.437099933624268, 0.680400013923645, -1.4951000213623047, 4.375899791717529, -1.0888999700546265, -1.3147000074386597, 2.64739990234375, -0.31130000948905945, -3.2553000450134277, -0.9147999882698059, -0.2125999927520752, -4.335400104522705, 0.49549999833106995, -1.2503999471664429, -4.621200084686279, 0.6338000297546387, 0.5098999738693237, -4.818999767303467, -4.207099914550781, -0.6898000240325928, 0.20059999823570251, -4.5868000984191895, 0.679099977016449, -0.8633000254631042, -4.559500217437744, 0.9041000008583069, 0.9017000198364258, -3.035399913787842, 2.8327999114990234, -0.2565000057220459, 0.42989999055862427, 4.2144999504089355, -0.5213000178337097, -1.0289000272750854, 4.576600074768066, 0.4221000075340271, -1.1327999830245972, 4.401899814605713, -1.3458000421524048, -0.19850000739097595, 1.2158000469207764, 4.26200008392334, 0.8324999809265137, -0.14270000159740448, 4.751800060272217, -0.9355000257492065, -0.3156999945640564, 4.776299953460693, 0.11789999902248383, -2.4049999713897705, 3.452199935913086, 0.2784999907016754, -4.209700107574463, 0.1973000019788742, -0.6328999996185303, -4.3506999015808105, 1.7130999565124512, 1.141700029373169, -4.225299835205078, 1.7493000030517578 ]

[ 1, 3, 1, 1, 5, 1, 1, 2, 1, 1, 4, 1, 1, 7, 1, 1, 6, 1, 2, 8, 1, 3, 11, 1, 4, 13, 1, 5, 16, 1, 6, 18, 1, 7, 21, 1, 8, 10, 1, 8, 9, 1, 9, 24, 1, 9, 25, 1, 9, 23, 1, 10, 26, 1, 10, 11, 2, 11, 12, 1, 12, 29, 1, 12, 28, 1, 12, 27, 1, 13, 15, 2, 13, 14, 1, 14, 31, 1, 14, 30, 1, 14, 32, 1, 15, 16, 1, 15, 33, 1, 16, 17, 1, 17, 36, 1, 17, 34, 1, 17, 35, 1, 18, 20, 2, 18, 19, 1, 19, 37, 1, 19, 38, 1, 19, 39, 1, 20, 21, 1, 20, 40, 1, 21, 22, 1, 22, 41, 1, 22, 42, 1, 22, 43, 1 ]

-1,193.2768

null

PW91D

kJ/mol

null

-1,113.998368

kJ/mol

MOPAC_3082/PM7_reference

Mn(CO)(NO)3

3,082

0

1

[O][C][Mn]([N][O])([N][O])[N][O]

3.1.0

[O-][C-2][Mn]([N-][O-])([N-][O-])[N-][O-]

2024.03.5

[C]([O])[Mn]([N][O])([N][O])[N][O]

20240905

[ "PULAY", "PM7" ]

Mn(CO)(NO)3 H=-60.64 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 7, 25, 6, 7, 7, 8, 8, 8, 8 ]

[ "N", "Mn", "C", "N", "N", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.7283999919891357, 0, 0, 1.9896999597549438, 0, 1.8775999546051025, 2.7281999588012695, 1.4170000553131104, -0.2671000063419342, 2.637500047683716, -1.3392000198364258, -0.7634000182151794, 2.169100046157837, -0.026399999856948853, 3.003999948501587, 0.07980000227689743, 1.2132999897003174, 0.023800000548362732, 1.979099988937378, -0.8536999821662903, -1.6765999794006348, 2.1226999759674072, 2.426300048828125, -0.29809999465942383 ]

[ 1, 2, 1, 1, 7, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1, 3, 6, 1, 4, 9, 1, 5, 8, 1 ]

-253.71776

null

PW91D

kJ/mol

null

-477.871376

kJ/mol

MOPAC_3083/PM7_reference

Mn(CO)5(C6H5)

3,083

0

1

[O][C][Mn](c1ccccc1)([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])c1ccccc1

2024.03.5

C1=CC=C(C=C1)[Mn]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Mn(CO)5(C6H5) H=-140.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 25, 6, 6, 6, 6, 8, 8, 8, 8, 6, 8, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "Mn", "C", "C", "C", "C", "O", "O", "O", "O", "C", "O", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4026999473571777, 0, 0, 2.1233999729156494, 0, 1.1956000328063965, 1.4638999700546265, 0.00009999999747378752, 2.420599937438965, 0.07270000129938126, 0.0005000000237487257, 2.4356000423431396, -0.6517000198364258, 0.0005000000237487257, 1.242300033569336, -1.0684000253677368, -0.0010999999940395355, -1.764299988746643, 0.09560000151395798, -1.3305000066757202, -2.3526999950408936, -2.1305999755859375, 1.3287999629974365, -1.0084999799728394, -2.136199951171875, -1.3240000009536743, -1.0038000345230103, 0.09849999845027924, 1.3229000568389893, -2.358799934387207, -2.7894999980926514, -2.138400077819824, -0.5288000106811523, 0.8209999799728394, 2.1380999088287354, -2.718100070953369, -2.7802000045776367, 2.147599935531616, -0.5358999967575073, 0.8167999982833862, -2.1487998962402344, -2.70740008354187, -2.023099899291992, -0.003100000089034438, -3.341599941253662, -2.61899995803833, -0.004699999932199717, -4.327000141143799, 1.9915000200271606, -0.00019999999494757503, -0.9168000221252441, 3.2116000652313232, 0.00009999999747378752, 1.1664999723434448, 2.0255000591278076, -0.00009999999747378752, 3.350100040435791, -0.4586000144481659, 0.0007999999797903001, 3.385699987411499, -1.7369999885559082, 0.0008999999845400453, 1.3388999700546265 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 18, 1, 2, 3, 1, 3, 19, 1, 3, 4, 2, 4, 5, 1, 4, 20, 1, 5, 6, 2, 5, 21, 1, 6, 22, 1, 7, 16, 1, 7, 11, 1, 7, 8, 1, 7, 9, 1, 7, 10, 1, 8, 15, 1, 9, 14, 1, 10, 12, 1, 11, 13, 1, 16, 17, 1 ]

-589.1072

null

NIST

kJ/mol

null

-560.166472

kJ/mol

MOPAC_3084/PM7_reference

Mn(CO)5(C6H5CH2)

3,084

0

1

[O][C][Mn](Cc1ccccc1)([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])Cc1ccccc1

2024.03.5

C(C1=CC=CC=C1)[Mn]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Mn(CO)5(C6H5CH2) H=-151.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 6, 6, 6, 6, 6, 6, 25, 6, 6, 6, 6, 8, 8, 8, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "Mn", "C", "C", "C", "C", "O", "O", "O", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.40339994430542, 0, 0, 2.1112000942230225, 0, 1.198099970817566, 1.4337999820709229, 0.003700000001117587, 2.4158999919891357, 0.040300000458955765, 0.019999999552965164, 2.427000045776367, -0.6722000241279602, 0.020099999383091927, 1.2318999767303467, -1.2280999422073364, -1.8549000024795532, -2.076200008392334, -0.3653999865055084, -2.7042999267578125, -0.6506999731063843, -2.0676000118255615, -0.9222000241279602, -3.44950008392334, -2.7818000316619873, -1.7824000120162964, -1.0530999898910522, 0.40299999713897705, -1.7426999807357788, -2.9677000045776367, -3.735100030899048, -1.7240999937057495, -0.4169999957084656, 1.4120999574661255, -1.6561000347137451, -3.507200002670288, -2.587399959564209, -0.35089999437332153, -4.298500061035156, 0.13830000162124634, -3.2736001014709473, 0.2069000005722046, -1.662600040435791, -3.4758999347686768, -2.839099884033203, -1.9348000288009644, -4.4816999435424805, -3.329200029373169, -0.7574999928474426, 0.04360000044107437, -1.2719999551773071, 1.944599986076355, 0.01730000041425228, -0.9419000148773193, 3.200200080871582, 0.0005000000237487257, 1.18340003490448, 1.9883999824523926, 0.0012000000569969416, 3.3505001068115234, -0.49410000443458557, 0.03680000081658363, 3.3759000301361084, -1.7578999996185303, 0.051500000059604645, 1.2554999589920044, -0.19689999520778656, 0.5794000029563904, -2.05649995803833, -1.719599962234497, 0.5691999793052673, -1.1506999731063843 ]

[ 1, 18, 1, 1, 2, 2, 1, 6, 1, 2, 19, 1, 2, 3, 1, 3, 20, 1, 3, 4, 2, 4, 5, 1, 4, 21, 1, 5, 6, 2, 5, 22, 1, 6, 23, 1, 7, 9, 1, 7, 11, 1, 7, 16, 1, 7, 18, 1, 7, 10, 1, 7, 8, 1, 8, 15, 1, 9, 14, 1, 10, 12, 1, 11, 13, 1, 16, 17, 1, 18, 24, 1, 18, 25, 1 ]

-635.5496

null

NIST

kJ/mol

null

-583.822808

kJ/mol

MOPAC_3085/PM7_reference

Mn(CO)5(C6H5CO)

3,085

0

1

[O][C][Mn](C(=O)c1ccccc1)([C][O])([C][O])([C][O])[C][O]

3.1.0

O=C(c1ccccc1)[Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

C1=CC=C(C=C1)C(=O)[Mn]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Mn(CO)5(C6H5CO) H=-173.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 25, 6, 6, 6, 6, 8, 8, 8, 8, 6, 8, 6, 1, 1, 1, 1, 1, 8 ]

[ "C", "C", "C", "C", "C", "C", "Mn", "C", "C", "C", "C", "O", "O", "O", "O", "C", "O", "C", "H", "H", "H", "H", "H", "O" ]

[ 0, 0, 0, 1.3947999477386475, 0, 0, 2.085900068283081, 0, 1.2103999853134155, 1.3854999542236328, 0.010599999688565731, 2.4154999256134033, -0.008200000040233135, 0.033799998462200165, 2.4114999771118164, -0.7038000226020813, 0.031599998474121094, 1.2041000127792358, -1.3380000591278076, -1.4692000150680542, -2.343600034713745, -0.6251000165939331, -2.6324000358581543, -1.1777000427246094, -2.0459001064300537, -0.26930001378059387, -3.49180006980896, -2.84879994392395, -1.4141000509262085, -1.3717000484466553, 0.23250000178813934, -1.350100040435791, -3.1988000869750977, -3.8152999877929688, -1.3787000179290771, -0.7498999834060669, 1.2401000261306763, -1.2745000123977661, -3.7483999729156494, -2.5244998931884766, 0.4359999895095825, -4.258900165557861, -0.1873999983072281, -3.413300037384033, -0.4560000002384186, -1.9153000116348267, -2.8159000873565674, -3.36299991607666, -2.288599967956543, -3.690500020980835, -4.015999794006348, -0.7509999871253967, 0.01140000019222498, -1.301200032234192, 1.9464000463485718, 0.01810000091791153, -0.9380000233650208, 3.1749000549316406, -0.002400000113993883, 1.2134000062942505, 1.9271999597549438, 0.009499999694526196, 3.359999895095825, -0.5551000237464905, 0.05959999933838844, 3.3529999256134033, -1.7913999557495117, 0.07280000299215317, 1.2056000232696533, -1.0462000370025635, 1.0882999897003174, -1.7878999710083008 ]

[ 1, 18, 1, 1, 2, 2, 1, 6, 1, 2, 19, 1, 2, 3, 1, 3, 20, 1, 3, 4, 2, 4, 5, 1, 4, 21, 1, 5, 6, 2, 5, 22, 1, 6, 23, 1, 7, 9, 1, 7, 16, 1, 7, 11, 1, 7, 10, 1, 7, 18, 1, 7, 8, 1, 8, 15, 1, 9, 14, 1, 10, 12, 1, 11, 13, 1, 16, 17, 1, 18, 24, 2 ]

-724.6688

null

NIST

kJ/mol

null

-715.501656

kJ/mol

MOPAC_3086/PM7_reference

Mn(CO)5

3,086

0

2

[O][C][Mn]([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Mn]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Mn]([C][O])([C][O])([C][O])[C][O]

20240905

[ "SHIFT=5", "PM7" ]

Mn(CO)5 HR=NIST H=-178.0

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 25, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8 ]

[ "Mn", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.8565000295639038, 0, 0, -0.12060000002384186, 0, -1.884600043296814, -1.833899974822998, 0.16990000009536743, 0.2345999926328659, 0.10620000213384628, 1.8249000310897827, 0.3506999909877777, -0.06080000102519989, -1.8209999799728394, 0.3637999892234802, 3.004300117492676, 0.04659999907016754, -0.02419999986886978, -2.9665000438690186, 0.32109999656677246, 0.35589998960494995, 0.17180000245571136, 2.952199935913086, 0.5666000247001648, -0.19269999861717224, 0.003700000001117587, -3.030400037765503, -0.09769999980926514, -2.9484000205993652, 0.5843999981880188 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 1, 6, 1, 2, 7, 1, 3, 10, 1, 4, 8, 1, 5, 9, 1, 6, 11, 1 ]

-744.752

null

NIST

kJ/mol

null

-630.984856

kJ/mol

MOPAC_3087/PM7_reference

Mn(CO)5Br

3,087

0

1

[O][C][Mn]([C][O])([C][O])([C][O])([C][O])Br

3.1.0

[O-][C-2][Mn](Br)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Mn]([C][O])([C][O])([C][O])([C][O])Br

20240905

[ "PM7" ]

Mn(CO)5Br H=-210.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 25, 6, 6, 6, 6, 8, 8, 8, 8, 6, 8, 35 ]

[ "Mn", "C", "C", "C", "C", "O", "O", "O", "O", "C", "O", "Br" ]

[ 0, 0, 0, 1.855299949645996, 0, 0, -1.9283000230789185, 0, -0.06700000166893005, -0.0142000000923872, -1.8545000553131104, 0.0272000003606081, -0.013299999758601189, 1.909600019454956, -0.34299999475479126, -0.028599999845027924, -3.0000998973846436, 0.04190000146627426, -0.0421999990940094, 3.026400089263916, -0.5766000151634216, -3.0699000358581543, -0.01140000019222498, -0.09359999746084213, 3.001300096511841, -0.012000000104308128, 0.004000000189989805, -0.021700000390410423, 0.15240000188350677, 1.8407000303268433, -0.024299999698996544, 0.2289000004529953, 2.98799991607666, 0.028200000524520874, -0.19769999384880066, -2.3877999782562256 ]

[ 1, 12, 1, 1, 5, 1, 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 10, 1, 2, 9, 1, 3, 8, 1, 4, 6, 1, 5, 7, 1, 10, 11, 1 ]

-882.4056

null

NIST

kJ/mol

null

-865.037816

kJ/mol

MOPAC_3088/PM7_reference

Mn(CO)5CF3

3,088

0

1

[O][C][Mn](C(F)(F)F)([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])C(F)(F)F

2024.03.5

[C]([O])[Mn]([C][O])([C][O])([C][O])([C][O])C(F)(F)F

20240905

[ "PM7" ]

Mn(CO)5CF3 H=-330.47 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 25, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 9, 9, 9 ]

[ "Mn", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "F", "F", "F" ]

[ 0, 0, 0, 1.850000023841858, 0, 0, -0.07020000368356705, 0, -1.8736000061035156, -0.0649000033736229, -1.8737000226974487, 0.008100000210106373, -0.0625, -0.002099999925121665, 1.873900055885315, -0.06650000065565109, 1.8737000226974487, 0.008100000210106373, -1.996399998664856, 0, -0.02800000086426735, -0.09210000187158585, -3.0174999237060547, 0.017500000074505806, -0.0917000025510788, -0.010900000110268593, 3.0174999237060547, -0.11129999905824661, 0.0032999999821186066, -3.0169999599456787, 2.9992001056671143, 0.0015999999595806003, -0.0006000000284984708, -0.10080000013113022, 3.017199993133545, 0.023000000044703484, -2.5622000694274902, 0.00570000009611249, 1.1777000427246094, -2.5199999809265137, -1.05840003490448, -0.645799994468689, -2.5204999446868896, 1.0521999597549438, -0.656000018119812 ]

[ 1, 3, 1, 1, 7, 1, 1, 2, 1, 1, 4, 1, 1, 6, 1, 1, 5, 1, 2, 11, 1, 3, 10, 1, 4, 8, 1, 5, 9, 1, 6, 12, 1, 7, 15, 1, 7, 14, 1, 7, 13, 1 ]

-1,382.68648

null

NIST

kJ/mol

null

-1,487.060544

kJ/mol

MOPAC_3089/PM7_reference

Mn(CO)5CH3

3,089

0

1

[O][C][Mn]([C][O])([C][O])([C][O])([C][O])C

3.1.0

C[Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

C[Mn]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Mn(CO)5CH3 H=-179.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 25, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 1, 1, 1 ]

[ "Mn", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "H", "H", "H" ]

[ 0, 0, 0, 1.84089994430542, 0, 0, -0.10779999941587448, 0, -1.8560999631881714, -0.1143999993801117, -1.855299949645996, 0.003599999938160181, -0.1006999984383583, -0.0008999999845400453, 1.8553999662399292, -0.10409999638795853, 1.8557000160217285, 0.008700000122189522, -2.0957000255584717, 0.00019999999494757503, -0.03189999982714653, -0.20160000026226044, -3.0000998973846436, 0, -0.1720999926328659, 0.006099999882280827, 3.0013999938964844, -0.17870000004768372, -0.00839999970048666, -3.002000093460083, 2.9928998947143555, 0.000699999975040555, -0.0003000000142492354, -0.17299999296665192, 3.001699924468994, 0.006800000090152025, -2.486299991607666, 0.011500000022351742, 0.9840999841690063, -2.4600000381469727, -0.8902000188827515, -0.5430999994277954, -2.4553000926971436, 0.8819000124931335, -0.5612000226974487 ]

[ 1, 3, 1, 1, 7, 1, 1, 2, 1, 1, 4, 1, 1, 6, 1, 1, 5, 1, 2, 11, 1, 3, 10, 1, 4, 8, 1, 5, 9, 1, 6, 12, 1, 7, 15, 1, 7, 14, 1, 7, 13, 1 ]

-751.028

null

NIST

kJ/mol

null

-685.29736

kJ/mol

MOPAC_3090/PM7_reference

Mn(CO)5Cl

3,090

0

1

[O][C][Mn]([C][O])([C][O])([C][O])([C][O])Cl

3.1.0

[O-][C-2][Mn](Cl)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Mn]([C][O])([C][O])([C][O])([C][O])Cl

20240905

[ "PM7" ]

Mn(CO)5Cl H=-219.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 25, 6, 6, 6, 6, 6, 17, 8, 8, 8, 8, 8 ]

[ "Mn", "C", "C", "C", "C", "C", "Cl", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.8680000305175781, 0, 0, 0.015200000256299973, 0, -1.8676999807357788, 0.016699999570846558, -0.3481999933719635, 1.8349000215530396, -0.18039999902248383, 1.8243999481201172, 0.1712999939918518, -1.832900047302246, -0.35760000348091125, -0.032600000500679016, 0.22040000557899475, -2.222100019454956, -0.2101999968290329, 0.02419999986886978, -0.6019999980926514, 2.9507999420166016, -0.2939999997615814, 2.963599920272827, 0.2773999869823456, 0.026100000366568565, -0.0421999990940094, -3.011199951171875, 3.0114998817443848, -0.044199999421834946, 0.0008999999845400453, -2.946899890899658, -0.6182000041007996, -0.05790000036358833 ]

[ 1, 3, 1, 1, 7, 1, 1, 6, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 11, 1, 3, 10, 1, 4, 8, 1, 5, 9, 1, 6, 12, 1 ]

-918.388

null

NIST

kJ/mol

null

-912.434168

kJ/mol

MOPAC_3091/PM7_reference

Mn(CO)5COCF3

3,091

0

1

[O][C][Mn](C(=O)C(F)(F)F)([C][O])([C][O])([C][O])[C][O]

3.1.0

O=C(C(F)(F)F)[Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Mn]([C][O])([C][O])([C][O])([C][O])C(=O)C(F)(F)F

20240905

[ "PM7" ]

Mn(CO)5COCF3 H=-359.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 25, 6, 6, 6, 6, 6, 6, 6, 9, 9, 9, 8, 8, 8, 8, 8, 8 ]

[ "Mn", "C", "C", "C", "C", "C", "C", "C", "F", "F", "F", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.8746000528335571, 0, 0, 0.002300000051036477, 0, -1.8705999851226807, -0.005499999970197678, -0.14820000529289246, 1.864400029182434, -0.10700000077486038, -1.8954999446868896, -0.07410000264644623, -1.8941999673843384, -0.019999999552965164, -0.003800000064074993, 1.1186000108718872, -2.895699977874756, -0.12790000438690186, 0.0013000000035390258, 1.8521000146865845, 0.07400000095367432, 0.7922999858856201, -4.1774001121521, -0.20100000500679016, 1.9176000356674194, -2.7952001094818115, 0.9355999827384949, 1.922700047492981, -2.677000045776367, -1.1698999404907227, 0.0017000000225380063, 0.002099999925121665, -3.015399932861328, -0.009999999776482582, -0.2378000020980835, 3.005500078201294, -3.0360000133514404, 0.009600000455975533, 0.017000000923871994, 3.017199993133545, 0.05139999836683273, -0.0010999999940395355, -1.184000015258789, -2.430500030517578, -0.08229999989271164, 0.002199999988079071, 3, 0.11969999969005585 ]

[ 1, 3, 1, 1, 5, 1, 1, 6, 1, 1, 2, 1, 1, 8, 1, 1, 4, 1, 2, 15, 1, 3, 12, 1, 4, 13, 1, 5, 7, 1, 5, 16, 2, 6, 14, 1, 7, 11, 1, 7, 9, 1, 7, 10, 1, 8, 17, 1 ]

-1,504.9848

null

NIST

kJ/mol

null

-1,533.423448

kJ/mol

MOPAC_3092/PM7_reference

Mn(CO)5COCH3

3,092

0

1

[O][C][Mn](C(=O)C)([C][O])([C][O])([C][O])[C][O]

3.1.0

CC(=O)[Mn]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

CC(=O)[Mn]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Mn(CO)5COCH3 H=-215.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 25, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 8, 8, 8, 8, 8, 8 ]

[ "Mn", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.8526999950408936, 0, 0, -0.009100000374019146, 0, -1.8615000247955322, -0.015599999576807022, -0.19930000603199005, 1.850100040435791, -0.10159999877214432, -1.8945000171661377, -0.10329999774694443, -1.9108999967575073, -0.0731000006198883, -0.005200000014156103, 0.9567999839782715, -2.9835000038146973, -0.15389999747276306, -0.028200000524520874, 1.8486000299453735, 0.09849999845027924, 0.4641000032424927, -3.970099925994873, -0.2087000012397766, 1.591599941253662, -2.9976999759674072, 0.7383000254631042, 1.6023000478744507, -2.904599905014038, -1.035099983215332, -0.004000000189989805, -0.011099999770522118, -3.008699893951416, -0.013500000350177288, -0.33340001106262207, 2.9895999431610107, -3.0532000064849854, -0.0908999964594841, 0.020999999716877937, 3.001199960708618, 0.034699998795986176, -0.0005000000237487257, -1.2752000093460083, -2.2474000453948975, -0.13120000064373016, -0.038100000470876694, 2.9974000453948975, 0.1534000039100647 ]

[ 1, 3, 1, 1, 5, 1, 1, 6, 1, 1, 2, 1, 1, 8, 1, 1, 4, 1, 2, 15, 1, 3, 12, 1, 4, 13, 1, 5, 7, 1, 5, 16, 2, 6, 14, 1, 7, 11, 1, 7, 9, 1, 7, 10, 1, 8, 17, 1 ]

-900.8152

null

NIST

kJ/mol

null

-895.945024

kJ/mol

MOPAC_3093/PM7_reference

Mn(CO)5H

3,093

0

1

[O][C][MnH]([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Mn]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[MnH]([C][O])([C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Mn(CO)5H H=-176.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 25, 6, 6, 6, 6, 6, 1, 8, 8, 8, 8, 8 ]

[ "Mn", "C", "C", "C", "C", "C", "H", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.847499966621399, 0, 0, -0.10440000146627426, 0, -1.8504999876022339, -0.1216999962925911, -1.8494999408721924, -0.004000000189989805, -0.11129999905824661, -0.0010999999940395355, 1.8502999544143677, -0.12280000001192093, 1.8494000434875488, 0.0034000000450760126, -1.5353000164031982, 0, -0.00019999999494757503, -0.2296999990940094, -2.9930999279022217, -0.006599999964237213, -0.20149999856948853, 0.009700000286102295, 2.9953999519348145, -0.1776999980211258, -0.012199999764561653, -2.9969000816345215, 2.998199939727783, -0.0003000000142492354, 0.00009999999747378752, -0.23240000009536743, 2.9928998947143555, 0.007199999876320362 ]

[ 1, 3, 1, 1, 4, 1, 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1, 2, 11, 1, 3, 10, 1, 4, 8, 1, 5, 9, 1, 6, 12, 1 ]

-739.7312

null

NIST

kJ/mol

null

-813.486752

kJ/mol

MOPAC_3094/PM7_reference

Mn(CO)5I

3,094

0

1

[O][C][Mn]([C][O])([C][O])([C][O])([C][O])I

3.1.0

[O-][C-2][Mn](I)([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Mn]([C][O])([C][O])([C][O])([C][O])I

20240905

[ "PM7" ]

Mn(CO)5I H=-199.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 25, 6, 6, 6, 6, 8, 8, 8, 8, 6, 8, 53 ]

[ "Mn", "C", "C", "C", "C", "O", "O", "O", "O", "C", "O", "I" ]

[ 0, 0, 0, 1.8486000299453735, 0, 0, -0.020899999886751175, 0, -1.875599980354309, -0.0142000000923872, -1.8752000331878662, 0.006000000052154064, -0.015799999237060547, 1.8752000331878662, 0.002300000051036477, 0.008700000122189522, -3.0197999477386475, 0.020999999716877937, -0.002899999963119626, 3.01990008354187, 0.0215000007301569, -0.025499999523162842, 0.015300000086426735, -3.020400047302246, 2.99780011177063, 0.00009999999747378752, 0, -0.020400000736117363, -0.0008999999845400453, 1.8753999471664429, -0.021900000050663948, -0.018400000408291817, 3.0201001167297363, -2.4786999225616455, 0.00009999999747378752, -0.0010000000474974513 ]

[ 1, 3, 1, 1, 12, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 1, 10, 1, 2, 9, 1, 3, 8, 1, 4, 6, 1, 5, 7, 1, 10, 11, 1 ]

-834.2896

null

NIST

kJ/mol

null

-863.142464

kJ/mol

MOPAC_3095/PM7_reference

Mn(II)(H2O)4Br2(trans)

3,095

0

6

Br[Mn]Br.O.O.O.O

3.1.0

Br[Mn]Br.O.O.O.O

2024.03.5

O.O.O.O.[Mn](Br)Br

20240905

[ "UHF", "SEXTET", "PM7" ]

Mn(II)(H2O)4Br2(trans) H=-244.3 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 25, 35, 8, 8, 8, 8, 35, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mn", "Br", "O", "O", "O", "O", "Br", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.331899881362915, 0, 0, -0.3467000126838684, 0, -2.0604000091552734, -0.00139999995008111, -2.066499948501587, -0.5910999774932861, -1.711400032043457, -3.5007998943328857, 0.8942000269889832, -0.19429999589920044, 2.03629994392395, -0.19249999523162842, -2.204400062561035, -0.1835000067949295, 0.7506999969482422, -0.6621000170707703, -2.6041998863220215, -0.03869999945163727, 0.855400025844574, -2.464400053024292, -0.2874000072479248, 0.6452000141143799, 2.2421998977661133, -0.7164000272750854, -0.875, 2.0176000595092773, -0.9434000253677368, -1.0432000160217285, -0.736299991607666, -2.0409998893737793, 0.4607999920845032, -0.5454000234603882, -2.332900047302246, -1.799299955368042, -3.0690999031066895, 1.75409996509552, -2.587899923324585, -3.435499906539917, 0.4991999864578247 ]

[ 1, 2, 1, 1, 7, 1, 3, 13, 1, 3, 12, 1, 4, 9, 1, 4, 8, 1, 5, 15, 1, 5, 14, 1, 6, 11, 1, 6, 10, 1 ]

-1,022.1512

null

PW91D

kJ/mol

null

-1,089.091016

kJ/mol

MOPAC_3096/PM7_reference

Mn(II)(H2O)4Cl2(trans)

3,096

0

2

Cl[Mn]Cl.O.O.O.O

3.1.0

Cl[Mn]Cl.O.O.O.O

2024.03.5

O.O.O.O.Cl[Mn]Cl

20240905

[ "OPEN(5,5)", "PM7" ]

Mn(II)(H2O)4Cl2(trans) H=-263.1 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 25, 17, 8, 8, 8, 8, 17, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mn", "Cl", "O", "O", "O", "O", "Cl", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2211999893188477, 0, 0, -0.23600000143051147, 0, -1.97160005569458, -0.2305999994277954, -1.5999000072479248, 1.1539000272750854, -1.95169997215271, -0.7480999827384949, 3.0237998962402344, -1.8722000122070312, 2.087899923324585, -2.3584001064300537, -1.9596999883651733, 0.9718999862670898, 0.49149999022483826, -0.9031999707221985, -1.2096999883651733, 1.853600025177002, 0.6574000120162964, -1.389799952507019, 1.6225999593734741, -2.745300054550171, 1.6825000047683716, -2.4358999729156494, -1.944700002670288, 2.6654000282287598, -1.5836000442504883, 0.6711999773979187, 0.4659999907016754, -2.0850000381469727, -0.8723000288009644, 0.8263000249862671, -2.0594000816345215, -2.026900053024292, 0.21850000321865082, 3.0504000186920166, -2.8164000511169434, -1.0399999618530273, 2.7060999870300293 ]

[ 1, 2, 1, 1, 7, 1, 3, 12, 1, 3, 13, 1, 4, 9, 1, 4, 8, 1, 5, 15, 1, 5, 14, 1, 6, 10, 1, 6, 11, 1 ]

-1,100.8104

null

PW91D

kJ/mol

null

-1,002.8002

kJ/mol

MOPAC_3097/PM7_reference

Mn(II)(H2O)4I2(trans)

3,097

0

6

I[Mn]I.O.O.O.O

3.1.0

I[Mn]I.O.O.O.O

2024.03.5

O.O.O.O.[Mn](I)I

20240905

[ "RELSCF=100", "SHIFT=20", "UHF", "SEXTET", "PM7" ]

Mn(II)(H2O)4I2(trans) H=-213.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 25, 53, 8, 8, 8, 8, 53, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mn", "I", "O", "O", "O", "O", "I", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3376998901367188, 0, 0, 0.47510001063346863, 0, -3.779099941253662, 2.859600067138672, 0.5860000252723694, -4.845699787139893, 4.925000190734863, -0.08940000087022781, -3.275099992752075, -0.48339998722076416, 1.2336000204086304, -1.6038000583648682, -2.155400037765503, -0.5171999931335449, 0.6847000122070312, 3.610300064086914, 0.31540000438690186, -4.291200160980225, 3.0780999660491943, 1.4543999433517456, -5.168700218200684, 0.21410000324249268, 1.9495999813079834, -1.552299976348877, -0.13699999451637268, 0.7260000109672546, -2.4291000366210938, -0.08100000023841858, -0.1809999942779541, -4.529099941253662, 1.3594000339508057, 0.20469999313354492, -4.132699966430664, 4.849699974060059, 0.20970000326633453, -2.3647000789642334, 5.02869987487793, -1.0428999662399292, -3.222899913787842 ]

[ 1, 2, 1, 1, 7, 1, 3, 12, 1, 3, 13, 1, 4, 9, 1, 4, 8, 1, 5, 15, 1, 5, 14, 1, 6, 11, 1, 6, 10, 1 ]

-894.1208

null

PW91D

kJ/mol

null

-1,213.970864

kJ/mol

MOPAC_3098/PM7_reference

Mn(II)(H2O)6

3,098

2

6

O.O.O.O.O.O.[Mn+2]

3.1.0

O.O.O.O.O.O.[Mn]

2024.03.5

O.O.O.O.O.O.[Mn]

20240905

[ "CHARGE=2", "RELSCF=100", "SHIFT=20", "UHF", "SEXTET", "PM7" ]

Mn(II)(H2O)6 H=65.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 25, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mn", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.256200075149536, 0, 0, -0.6169999837875366, 0, -1.7649999856948853, -0.030799999833106995, -2.1113998889923096, -0.569599986076355, 0.47760000824928284, 0.1859000027179718, 1.794100046157837, 0.24250000715255737, 2.0685999393463135, -0.13459999859333038, -1.8681999444961548, -0.6021000146865845, 0.694599986076355, 2.8029000759124756, 0.8051000237464905, -0.21789999306201935, 2.841599941253662, -0.7224000096321106, -0.35899999737739563, -2.5322000980377197, 0.14800000190734863, 0.8693000078201294, -1.7825000286102295, -0.9624000191688538, 1.642799973487854, 0.7315999865531921, -2.7356998920440674, -0.3921999931335449, -0.7985000014305115, -2.671099901199341, -0.24289999902248383, -0.6216999888420105, 2.591099977493286, -0.24250000715255737, 0.6897000074386597, 2.3208999633789062, -1.0091999769210815, 0.053599998354911804, -0.796500027179718, -2.028700113296509, -1.4488999843597412, -0.5983999967575073, -1.429800033569336, 0.7804999947547913, 1.1993000507354736, 1.576300024986267, 1.416599988937378, -0.3158999979496002, 1.6122000217437744 ]

[ 2, 9, 1, 2, 8, 1, 3, 16, 1, 3, 17, 1, 4, 12, 1, 4, 13, 1, 5, 18, 1, 5, 19, 1, 6, 15, 1, 6, 14, 1, 7, 10, 1, 7, 11, 1 ]

274.8888

null

PW91D

kJ/mol

null

428.39976

kJ/mol

MOPAC_3099/PM7_reference

Mn(II)(NH3)6

3,099

2

6

N[Mn+2][NH3].N.N.N.[NH4]

3.1.0

N.N.N.N[Mn][NH3+].[NH4+]

2024.03.5

[NH4].N.N.N.[NH3][Mn]N

20240905

[ "CHARGE=2", "UHF", "SEXTET", "PULAY", "PM7" ]

Mn(II)(NH3)6 H=269.5 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 25, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Mn", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 24.98979949951172, 0, 0, -2.6217000484466553, 0, -3.279099941253662, -4.32889986038208, -1.3217999935150146, -1.4047000408172607, 3.265899896621704, -1.4180999994277954, 2.1291000843048096, -0.399399995803833, 0.7184000015258789, -1.6171000003814697, -0.5199999809265137, 1.6936999559402466, -1.2138999700546265, -1.757599949836731, 0.17900000512599945, -2.6865999698638916, 3.5687999725341797, -2.2671000957489014, 1.6902999877929688, 3.412400007247925, -1.4962999820709229, 3.118799924850464, -5.248600006103516, -1.6024999618530273, -1.7029000520706177, -3.838599920272827, -2.1377999782562256, -1.0815000534057617, -2.998300075531006, 0.8944000005722046, -3.58270001411438, -3.3294999599456787, -0.5063999891281128, -2.669800043106079, 24.953500747680664, 0.7472000122070312, -0.6690000295639038, 25.168399810791016, -0.9391999840736389, -0.3057999908924103, 0.34049999713897705, -0.8416000008583069, 1.6377999782562256, -0.22949999570846558, -1.7035000324249268, 1.5686999559402466, -0.018400000408291817, -0.14730000495910645, 2.3213000297546387, 24.853200912475586, 0.19249999523162842, 0.9753999710083008, -2.3778998851776123, -0.5659000277519226, -4.08620023727417, -4.427999973297119, -0.6917999982833862, -0.6265000104904175, 3.8236000537872314, -0.6611999869346619, 1.7802000045776367, 0.5866000056266785, 0.6071000099182129, -1.9880000352859497, 1.3899999856948853, -1.0116000175476074, 1.6944999694824219 ]

[ 1, 6, 1, 1, 17, 1, 2, 15, 1, 2, 16, 1, 2, 20, 1, 3, 21, 1, 3, 13, 1, 3, 8, 1, 3, 14, 1, 4, 11, 1, 4, 12, 1, 4, 22, 1, 5, 9, 1, 5, 23, 1, 5, 10, 1, 6, 24, 1, 6, 7, 1, 17, 18, 1, 17, 25, 1, 17, 19, 1 ]

1,127.588

null

PW91D

kJ/mol

null

1,259.308688

kJ/mol

MOPAC_3100/PM7_reference

Mn2(Ac)4

3,100

0

5

C[C]1O[Mn]2(O[C](O[Mn]3(O1)O[C](O3)C)C)O[C](O2)C

3.1.0

C[C-]1O[Mn]2(O1)O[C-](C)O[Mn]1(O[C-](C)O1)O[C-](C)O2

2024.03.5

C[C]1O[Mn]2(O1)O[C](C)O[Mn]3(O[C](C)O2)O[C](C)O3

20240905

[ "QUINTET", "UHF", "PULAY", "PM7" ]

Mn2(Ac)4 H=0 HR=REF

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 25, 25, 8, 8, 6, 6, 8, 8, 6, 6, 8, 8, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Mn", "Mn", "O", "O", "C", "C", "O", "O", "C", "C", "O", "O", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 3.162600040435791, 0, 0, 5.036200046539307, 0, 0.061000000685453415, 3.842400074005127, -0.5105999708175659, -1.7163000106811523, 1.0981999635696411, -0.6690000295639038, 3.129300117492676, 1.8072999715805054, -0.4487000107765198, 1.8381999731063843, 2.834700107574463, 0.3199000060558319, 1.8532999753952026, 1.538100004196167, -1.0083999633789062, 0.6319000124931335, -2.7316999435424805, 0.13680000603199005, -2.504199981689453, -1.6348999738693237, -0.008899999782443047, -1.5095000267028809, -0.7822999954223633, -0.98580002784729, -1.4408999681472778, -1.6543999910354614, 0.7947999835014343, -0.48010000586509705, 1.131100058555603, 3.323899984359741, -0.5198000073432922, 1.1848000288009644, 1.9220999479293823, -0.019999999552965164, 1.6863000392913818, 1.0097999572753906, -0.836899995803833, 0.6021999716758728, 1.5268000364303589, 1.0705000162124634, 7.155799865722656, -0.5676000118255615, -1.3660999536514282, 6.4029998779296875, 0.4309000074863434, -2.630500078201294, 6.207699775695801, -1.3329999446868896, -2.6663999557495117, 1.820199966430664, -0.6244000196456909, 3.9693000316619873, 0.3756999969482422, 0.14790000021457672, 3.323499917984009, 0.5669000148773193, -1.6308000087738037, 3.178499937057495, -2.6928000450134277, 1.1217999458312988, -2.9971001148223877, -2.7079999446868896, -0.6326000094413757, -3.2899999618530273, -3.709700107574463, 0.07450000196695328, -1.9960999488830566, 2.035399913787842, 3.8736000061035156, -0.19429999589920044, 1.146299958229065, 3.3378000259399414, -1.6212999820709229, 0.2547999918460846, 3.878000020980835, -0.1542000025510788, 6.249499797821045, -0.4596000015735626, -1.99590003490448, 5.012800216674805, -0.31949999928474426, -1.2081999778747559 ]

[ 1, 11, 1, 1, 12, 1, 1, 8, 1, 1, 16, 1, 2, 4, 1, 2, 15, 1, 2, 3, 1, 2, 7, 1, 3, 30, 1, 4, 30, 1, 5, 22, 1, 5, 21, 1, 5, 20, 1, 6, 8, 1, 6, 7, 1, 6, 5, 1, 9, 24, 1, 9, 23, 1, 9, 25, 1, 10, 9, 1, 10, 11, 1, 10, 12, 1, 13, 27, 1, 13, 26, 1, 13, 28, 1, 14, 15, 1, 14, 13, 1, 14, 16, 1, 17, 29, 1, 18, 29, 1, 19, 29, 1, 30, 29, 1 ]

0

null

REF

kJ/mol

null

-1,624.517496

kJ/mol