molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_3601/PM7_reference

Propynal

3,601

0

1

O=CC#C

3.1.0

C#CC=O

2024.03.5

C#CC=O

20240905

[ "PM7" ]

Propynal DR=NLM1967 D=2.47

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

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

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

[ 0, 0, 0, 1.2107000350952148, 0, 0, 2.640700101852417, 0, 0, 3.291300058364868, 0, 1.018399953842163, 3.138000011444092, 0, -0.9854000210762024, -1.0321999788284302, 0, -0.002099999925121665 ]

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

null

2.47

NLM1967

D

128.695656

kJ/mol

MOPAC_3602/PM7_reference

Propyne

3,602

0

1

CC#C

3.1.0

C#CC

2024.03.5

CC#C

20240905

[ "PM7" ]

Propyne D=0.78 HR=C&P1970 I=10.37 H=44.39,0.21 IR=TBBB1970 DR=NLM1967

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

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

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

[ 0, 0, 0, 1.2101999521255493, 0, 0, -1.0264999866485596, 0, -0.00009999999747378752, 2.6401000022888184, 0, 0, 3.0508999824523926, -1.0245000123977661, -0.06480000168085098, 3.050800085067749, 0.5684999823570251, -0.8547999858856201, 3.0506999492645264, 0.4562000036239624, 0.919700026512146 ]

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

185.72776

0.87864

C&P1970

kJ/mol

10.37

null

TBBB1970

eV

null

0.78

NLM1967

D

192.40124

kJ/mol

MOPAC_3603/PM7_reference

Propynyl, cation

3,603

1

[CH2]C#[CH+]

3.1.0

C#C[CH2-]

2024.03.5

[CH2]C#C

20240905

[ "CHARGE=1", "PM7" ]

Propynyl, cation H=281 HR=HHKS1986

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

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

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

[ 2, 0, 0, 2, 1.2351000308990479, 0, 2, -1.0572999715805054, 0, 2, 2.5838000774383545, 0, 1.1866999864578247, 3.168100118637085, 0.4708999991416931, 2.8131000995635986, 3.1682000160217285, -0.47110000252723694 ]

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

1,175.704

null

HHKS1986

kJ/mol

null

1,170.967712

kJ/mol

MOPAC_3604/PM7_reference

Protonated trimethylphosphine

3,604

1

C[P](C)C

3.1.0

C[PH+](C)C

2024.03.5

C[PH](C)C

20240905

[ "CHARGE=1", "PM7" ]

Protonated trimethylphosphine H=114.0 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.4417999982833862, 0, 0, 1.9726999998092651, 0, 1.6943000555038452, 1.9729000329971313, -1.4667999744415283, -0.8479999899864197, 1.9737999439239502, 1.4682999849319458, -0.8443999886512756, 1.6094000339508057, -0.894599974155426, 2.277400016784668, 3.092900037765503, -0.00279999990016222, 1.815500020980835, 1.614400029182434, 0.8977000117301941, 2.275700092315674, 1.620300054550171, -1.517799973487854, -1.9183000326156616, 3.0931999683380127, -1.5758999586105347, -0.9010999798774719, 1.6051000356674194, -2.419300079345703, -0.36880001425743103, 1.6126999855041504, 2.420099973678589, -0.358599990606308, 3.094099998474121, 1.573099970817566, -0.9035999774932861, 1.6141999959945679, 1.5262000560760498, -1.9119000434875488 ]

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

476.976

null

WHSMC03

kJ/mol

null

413.437776

kJ/mol

MOPAC_3605/PM7_reference

Pt((COO)2CH(OH))(NH3)2

3,605

0

1

OC1C(=O)O[Pt](OC1=O)([NH3])[NH3]

3.1.0

[NH3+][Pt]1([NH3+])OC(=O)C(O)C(=O)O1

2024.03.5

C1(C(=O)O[Pt]([NH3])([NH3])OC1=O)O

20240905

[ "UHF", "SHIFT=10", "PULAY", "PM7" ]

Pt((COO)2CH(OH))(NH3)2 H=-210.8 HR=TPBZ84

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

[ 78, 8, 8, 7, 7, 1, 1, 1, 6, 6, 8, 8, 6, 8, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.026099920272827, 0, 0, -0.5254999995231628, 0, -1.9572999477386475, 0.5426999926567078, 0.030400000512599945, 1.9682999849319458, -2.0415000915527344, 0.032600000500679016, -0.01269999984651804, 0.2175000011920929, 0.85589998960495, 2.447999954223633, -2.417099952697754, 0.8741000294685364, 0.3978999853134155, -2.455699920654297, -0.7592999935150146, 0.45320001244544983, 2.5617001056671143, -0.04149999842047691, -1.2099000215530396, 0.5148000121116638, -0.01510000042617321, -2.7767999172210693, 3.644200086593628, 0.4316999912261963, -1.4397000074386597, 0.4740999937057495, 0.4986000061035156, -3.8642001152038574, 1.739400029182434, -0.7964000105857849, -2.268899917602539, 2.558000087738037, -1.1333999633789062, -3.3477001190185547, 1.56659996509552, 0.03929999843239784, 2.0327999591827393, 0.22599999606609344, -0.7785999774932861, 2.4795000553131104, -2.370300054550171, 0.009999999776482582, -0.9840999841690063, 1.419600009918213, -1.7910000085830688, -1.867900013923645, 2.9086999893188477, -0.31700000166893005, -3.7862000465393066 ]

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

-881.9872

null

TPBZ84

kJ/mol

null

-760.0236

kJ/mol

MOPAC_3606/PM7_reference

Pt((COO)2CHEt)(NH3)2

3,606

0

1

CCC1C(=O)O[Pt](OC1=O)([NH3])[NH3]

3.1.0

CCC1C(=O)O[Pt]([NH3+])([NH3+])OC1=O

2024.03.5

CCC1C(=O)O[Pt]([NH3])([NH3])OC1=O

20240905

[ "PM7" ]

Pt((COO)2CHEt)(NH3)2 H=-191.0 HR=TPBZ84

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

[ 78, 8, 8, 7, 7, 1, 1, 1, 6, 6, 8, 8, 6, 1, 1, 1, 1, 6, 1, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0100998878479004, 0, 0, -0.4596000015735626, 0, -1.9563000202178955, 0.49900001287460327, 0.01269999984651804, 1.9824999570846558, -2.044100046157837, 0.01119999960064888, -0.03290000185370445, 0.14959999918937683, 0.8205000162124634, 2.4746999740600586, -2.349400043487549, 0.07559999823570251, -1.01010000705719, -2.4474000930786133, 0.8003000020980835, 0.4478999972343445, 2.5922999382019043, 0.42640000581741333, -1.104699969291687, 0.4830999970436096, 0.3968999981880188, -2.788599967956543, 3.697000026702881, 0.919700026512146, -1.023300051689148, 0.15029999613761902, 0.8411999940872192, -3.867000102996826, 1.9701000452041626, 0.2249000072479248, -2.484800100326538, 1.5216000080108643, 0.04410000145435333, 2.056299924850464, 0.1972000002861023, -0.8130000233650208, 2.4758999347686768, -2.4519999027252197, -0.8303999900817871, 0.34380000829696655, 2.48009991645813, 1, -3.1377999782562256, 2.4014999866485596, -1.1615999937057495, -3.0051000118255615, 2.112299919128418, -1.2525999546051025, -4.07289981842041, 1.799399971961975, -2.312700033187866, -2.2040998935699463, 3.509200096130371, -1.2263000011444092, -2.9862000942230225, 2.116499900817871, -3.281899929046631, -2.598400115966797, 0.7013000249862671, -2.281599998474121, -2.2232000827789307, 2.096299886703491, -2.2636001110076904, -1.1475000381469727 ]

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

-799.144

null

TPBZ84

kJ/mol

null

-627.047712

kJ/mol

MOPAC_3607/PM7_reference

Pt(CH2(COO)2)(NH2C2H4NH2)

3,607

0

1

O=C1CC(=O)O[Pt]2(O1)[NH2]CC[NH2]2

3.1.0

O=C1CC(=O)O[Pt]2([NH2+]CC[NH2+]2)O1

2024.03.5

C1C[NH2][Pt]2([NH2]1)OC(=O)CC(=O)O2

20240905

[ "UHF", "SHIFT=10", "PULAY", "PM7" ]

Pt(CH2(COO)2)(NH2C2H4NH2) H=-165.5 HR=TPBZ84

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

[ 78, 8, 8, 7, 7, 6, 1, 1, 6, 1, 1, 6, 6, 8, 8, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0020999908447266, 0, 0, 0.06809999793767929, 0, -2.000699996948242, -0.1509999930858612, 0.09799999743700027, 2.0283000469207764, -2.0352001190185547, 0.061900001019239426, 0.08829999715089798, -1.5625, -0.17550000548362732, 2.5004000663757324, 0.48570001125335693, -0.5770000219345093, 2.457200050354004, 0.14249999821186066, 1.0240999460220337, 2.3454999923706055, -2.5308001041412354, 0.43059998750686646, 1.4697999954223633, -2.3794000148773193, 0.7491000294685364, -0.5878999829292297, -2.4228999614715576, -0.8421000242233276, -0.1835000067949295, 2.7158000469207764, -0.6816999912261963, -0.8705999851226807, 0.9487000107765198, -0.7003999948501587, -2.6835999488830566, 3.923099994659424, -0.6761999726295471, -0.7973999977111816, 0.8963000178337097, -0.7218000292778015, -3.8917999267578125, 1.9702999591827393, -1.499500036239624, -1.903499960899353, 1.4780999422073364, -2.3626999855041504, -1.414199948310852, 2.706700086593628, -1.9371999502182007, -2.6161999702453613, -1.7117999792099, -1.2742999792099, 2.5826001167297363, -1.7523000240325928, 0.2409999966621399, 3.5081000328063965, -2.5585999488830566, 1.5390000343322754, 1.562000036239624, -3.5641000270843506, 0.07720000296831131, 1.6490999460220337 ]

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

-692.452

null

TPBZ84

kJ/mol

null

-527.200736

kJ/mol

MOPAC_3608/PM7_reference

Pt(cyclooctadiene)Cl2

3,608

0

1

C1CC2[CH]CCC([CH]1)[Pt]2.[Cl].[Cl]

3.1.0

[CH-]1CCC2[CH-]CCC1[Pt]2.[Cl-].[Cl-]

2024.03.5

C1CC2[CH]CCC([CH]1)[Pt]2.[Cl].[Cl]

20240905

[ "SHIFT=10", "PULAY", "UHF", "PM7" ]

Pt(cyclooctadiene)Cl2 H=-18.5 HR=TS1984

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

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

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

[ 0, 0, 0, 2.242500066757202, 0, 0, -0.04190000146627426, 0, -2.24180006980896, 0.029999999329447746, -0.7208999991416931, 2.0071001052856445, -0.09790000319480896, 0.703499972820282, 2.018399953842163, -1.3916000127792358, 1.3902000188827515, 2.3864998817443848, -2.2818000316619873, 1.658400058746338, 1.1572999954223633, -2.009000062942505, 0.7178999781608582, 0.011300000362098217, -2.015500068664551, -0.7067999839782715, 0.1347000002861023, -2.354099988937378, -1.4039000272750854, 1.4301999807357788, -1.111799955368042, -1.6588000059127808, 2.3060998916625977, 1.0016000270843506, -1.162600040435791, 2.2723000049591064, 0.7839999794960022, 1.3101999759674072, 2.2607998847961426, -1.944599986076355, 0.7896000146865845, 3.136199951171875, -1.1841000318527222, 2.348400115966797, 2.90339994430542, -3.3512001037597656, 1.604599952697754, 1.4455000162124634, -2.1319000720977783, 2.7065999507904053, 0.8205999732017517, -2.294300079345703, 1.159999966621399, -0.9549000263214111, -2.275099992752075, -1.3078999519348145, -0.7465000152587891, -3.107800006866455, -0.8183000087738037, 1.9941999912261963, -2.858099937438965, -2.3701000213623047, 1.2237999439239502, -0.775600016117096, -2.7084999084472656, 2.1666998863220215, -1.3868999481201172, -1.5922000408172607, 3.3784000873565674 ]

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

-77.404

null

TS1984

kJ/mol

null

4.970592

kJ/mol

MOPAC_3609/PM7_reference

Pt(II)(H2O)6

3,609

2

1

O.O.O.O.O.O.[Pt+2]

3.1.0

O.O.O.O.O.O.[Pt]

2024.03.5

O.O.O.O.O.O.[Pt]

20240905

[ "CHARGE=2", "UHF", "SHIFT=80", "PM7" ]

Pt(II)(H2O)6 H=153.7 HR=PW91D

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

[ 78, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.1131999492645264, 0, 0, -0.8111000061035156, 0, -2.121999979019165, 0.3630000054836273, -1.954800009727478, -0.802299976348877, 0.8095999956130981, -0.0015999999595806003, 2.124799966812134, -0.3555000126361847, 1.9564000368118286, 0.8012999892234802, -2.112299919128418, -0.0035000001080334187, 0.004900000058114529, 2.5409998893737793, 0.7573999762535095, -0.4778999984264374, 2.502500057220459, 0.06549999862909317, 0.923799991607666, -2.5053999423980713, -0.07090000063180923, -0.9168000221252441, -2.537400007247925, -0.7598999738693237, 0.48660001158714294, 1.3301000595092773, -2.136399984359741, -0.9460999965667725, 0.07320000231266022, -2.723900079727173, -0.2508000135421753, -1.319100022315979, 2.130199909210205, 0.9746000170707703, -0.09019999951124191, 2.722899913787842, 0.23430000245571136, -0.5879999995231628, -0.7850000262260437, -2.6731998920440674, -0.6787999868392944, 0.7623000144958496, -2.7265000343322754, 0.6068000197410583, 0.7861999869346619, 2.6789000034332275, 0.6800000071525574, -0.761900007724762, 2.731600046157837 ]

[ 2, 8, 1, 2, 9, 1, 3, 17, 1, 3, 16, 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 ]

643.0808

null

PW91D

kJ/mol

null

582.910696

kJ/mol

MOPAC_3610/PM7_reference

Pt(II)(NH3)6

3,610

2

1

[NH3][Pt+2]([NH3])([NH3])[NH3].N.N

3.1.0

N.N.[NH3+][Pt]([NH3+])([NH3+])[NH3+]

2024.03.5

N.N.[NH3][Pt]([NH3])([NH3])[NH3]

20240905

[ "CHARGE=2", "UHF", "SHIFT=80", "PM7" ]

Pt(II)(NH3)6 H=335.4 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 ]

[ 78, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "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, 2.0404999256134033, 0, 0, 0.004000000189989805, 0, -2.040299892425537, -2.0576999187469482, -0.02459999918937683, -0.015300000086426735, 0.01769999973475933, 0.026000000536441803, 2.057800054550171, -0.0502999983727932, -2.5787999629974365, -3.3269999027252197, 0.14669999480247498, -3.351300001144409, -2.710200071334839, 0.6341000199317932, -2.6017000675201416, -4.070499897003174, 0.8012999892234802, 0.5717999935150146, 2.408900022506714, 0.0957999974489212, -0.9082000255584717, 2.456700086593628, -2.456399917602539, 0.90829998254776, -0.10980000346899033, -2.412400007247925, -0.5860000252723694, -0.7864000201225281, 0.8223999738693237, 0.46970000863075256, -2.413100004196167, -0.7883999943733215, 0.4943000078201294, -2.4351000785827637, 2.4440999031066895, 0.9700000286102295, 0.11079999804496765, 2.415299892425537, -0.3840000033378601, -0.8605999946594238, 3.336400032043457, 2.5569000244140625, 0.3314000070095062, 2.748300075531006, 3.3469998836517334, 0.11710000038146973, 4.136300086975098, 2.597399950027466, -0.2858000099658966, 2.42930006980896, -0.5755000114440918, 0.739300012588501, -0.007000000216066837, -0.978600025177002, -2.4426000118255615, -2.461699962615967, -0.4343000054359436, 0.8223000168800354, -0.8102999925613403, 0.4528999924659729, 2.463599920272827, -0.9519000053405762, -2.7500998973846436, -3.748500108718872, 3.6816999912261963, 2.6819000244140625, 1.2719000577926636 ]

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

1,403.3136

null

PW91D

kJ/mol

null

1,181.682936

kJ/mol

MOPAC_3611/PM7_reference

Pyrazine-1,4-dioxide

3,611

0

1

[O][N]1=CC=[N](C=C1)[O]

3.1.0

[O-][n+]1cc[n+]([O-])cc1

2024.03.5

C1=C[N](=CC=[N]1[O])[O]

20240905

[ "PM7" ]

Pyrazine-1,4-dioxide H=36.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.374899983406067, 0, 0, 2.0838000774383545, 0, 1.1929999589920044, 1.4278000593185425, -0.000699999975040555, 2.40120005607605, 0.052299998700618744, -0.0017000000225380063, 2.401099920272827, -0.6565999984741211, 0.00019999999494757503, 1.2086000442504883, -0.6370000243186951, 0, -1.0702999830245972, 2.0641000270843506, -0.000699999975040555, 3.4718000888824463, 1.8804999589920044, -0.00009999999747378752, -0.9731000065803528, 3.180299997329712, 0, 1.2128000259399414, -0.45210000872612, -0.002300000051036477, 3.3749001026153564, -1.753100037574768, 0.0003000000142492354, 1.1866999864578247 ]

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

151.8792

null

NIST

kJ/mol

null

136.971608

kJ/mol

MOPAC_3612/PM7_reference

Pyrazine

3,612

0

1

n1ccncc1

3.1.0

c1cnccn1

2024.03.5

C1=CN=CC=N1

20240905

[ "GEO-OK", "PM7" ]

Pyrazine H=46.9 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.4101999998092651, 0, 0, 2.102400064468384, 0, 1.152899980545044, 1.409600019454956, 0.00019999999494757503, 2.305500030517578, -0.000699999975040555, 0.0003000000142492354, 2.3050999641418457, -0.6933000087738037, 0.0003000000142492354, 1.1521999835968018, -0.5867000222206116, 0.00039999998989515007, 3.229300022125244, 1.9953999519348145, 0.0003000000142492354, 3.2298998832702637, -0.5849999785423279, 0, -0.9247000217437744, 1.9951000213623047, -0.00019999999494757503, -0.9247999787330627 ]

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

196.2296

null

C&P1970

kJ/mol

null

185.53948

kJ/mol

MOPAC_3613/PM7_reference

Pyrene

3,613

0

1

c1cc2ccc3c4c2c(c1)ccc4ccc3

3.1.0

c1cc2ccc3cccc4ccc(c1)c2c34

2024.03.5

C1=CC2=C3C(=C1)C=CC4=C3C(=CC=C4)C=C2

20240905

[ "PM7" ]

Pyrene H=53.94 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 ]

[ 6, 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 ]

[ "C", "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" ]

[ 0, 0, 0, 1.4140000343322754, 0, 0, -0.7069000005722046, 0, -1.2245999574661255, 0.005100000184029341, 0, -2.428299903869629, 1.3974000215530396, 0.00019999999494757503, -2.420099973678589, 2.100399971008301, 0.0003000000142492354, -1.218500018119812, 2.109999895095825, 0, 1.2639000415802002, 1.4328999519348145, -0.00009999999747378752, 2.4368999004364014, -0.009600000455975533, -0.00019999999494757503, 2.46589994430542, -0.7164999842643738, -0.00009999999747378752, 1.2412999868392944, -2.1494998931884766, 0, -1.1955000162124634, -2.82669997215271, -0.00019999999494757503, -0.022600000724196434, -2.1305999755859375, -0.0003000000142492354, 1.2411999702453613, -2.816999912261963, -0.0005000000237487257, 2.4595999717712402, -2.113800048828125, -0.000699999975040555, 3.66129994392395, -0.7217000126838684, -0.0005000000237487257, 3.6695001125335693, -0.5325000286102295, 0, -3.3745999336242676, 1.9417999982833862, 0.00019999999494757503, -3.3635001182556152, 3.188800096511841, 0.0003000000142492354, -1.2259999513626099, 3.199199914932251, 0, 1.2384999990463257, 1.9556000232696533, -0.00019999999494757503, 3.3928000926971436, -2.672300100326538, 0, -2.151400089263916, -3.9159998893737793, -0.00019999999494757503, 0.0026000000070780516, -3.9052999019622803, -0.0006000000284984708, 2.4672999382019043, -2.658600091934204, -0.0010000000474974513, 4.604400157928467, -0.18410000205039978, -0.000699999975040555, 4.615900039672852 ]

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

225.68496

null

NIST

kJ/mol

null

261.893296

kJ/mol

MOPAC_3614/PM7_reference

Pyridazine

3,614

0

1

c1ccnnc1

3.1.0

c1ccnnc1

2024.03.5

C1=CN=NC=C1

20240905

[ "GEO-OK", "PM7" ]

Pyridazine H=66.5 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.401900053024292, 0, 0, 2.106100082397461, 0, 1.159999966621399, 1.5068999528884888, -0.00039999998989515007, 2.3029000759124756, 0.15240000188350677, -0.0010999999940395355, 2.3842999935150146, -0.6459000110626221, -0.0008999999845400453, 1.2317999601364136, -0.2678000032901764, -0.001500000013038516, 3.3935999870300293, -1.7310999631881714, -0.001500000013038516, 1.3043999671936035, -0.5587000250816345, 0.00039999998989515007, -0.9332000017166138, 1.993399977684021, 0.0005000000237487257, -0.9196000099182129 ]

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

278.236

null

C&P1970

kJ/mol

null

222.387968

kJ/mol

MOPAC_3615/PM7_reference

Pyridine 1 oxide

3,615

0

1

[O][N]1=CC=CC=C1

3.1.0

[O-][n+]1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

Pyridine 1 oxide H=21.0 HR=NIST

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

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

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

[ 0, 0, 0, 1.3898999691009521, 0, 0, 2.0927999019622803, 0, 1.2032999992370605, 1.3760000467300415, -0.00039999998989515007, 2.3986001014709473, -0.013500000350177288, -0.0006000000284984708, 2.382999897003174, -0.6948000192642212, -0.00009999999747378752, 1.1872999668121338, -1.9397000074386597, -0.00009999999747378752, 1.1805000305175781, -0.5903000235557556, 0.00009999999747378752, -0.9192000031471252, 1.922700047492981, 0.00009999999747378752, -0.9524000287055969, 3.178999900817871, 0.00019999999494757503, 1.2100000381469727, 1.8983999490737915, -0.0005000000237487257, 3.3568999767303467, -0.6146000027656555, -0.0010000000474974513, 3.295099973678589 ]

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

87.864

null

NIST

kJ/mol

null

100.22772

kJ/mol

MOPAC_3616/PM7_reference

Pyridine tungsten(VI) pentacarbonyl

3,616

0

1

[O][C][W](N1[CH]C=CC=C1)([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][W]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[W]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "SHIFT=20", "PULAY", "PM7" ]

Pyridine tungsten(VI) pentacarbonyl H=-144.9 HR=NIST

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

[ 74, 7, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3436999320983887, 0, 0, 0.09290000051259995, 0, -2.071199893951416, 0.09210000187158585, 0.003599999938160181, 2.071199893951416, -2.0471999645233154, -0.002199999988079071, 0.00039999998989515007, 0.09260000288486481, -2.0713999271392822, 0.014299999922513962, 0.09030000120401382, 2.0715999603271484, -0.014299999922513962, 3.0415000915527344, -0.7935000061988831, -0.8525000214576721, 0.10679999738931656, 0.013199999928474426, 3.225600004196167, -3.206899881362915, -0.002899999963119626, 0.00039999998989515007, 0.10830000042915344, -3.2256999015808105, 0.015399999916553497, 0.1046999990940094, 3.2258999347686768, -0.015599999576807022, 0.10790000110864639, -0.007000000216066837, -3.2256999015808105, 4.435200214385986, -0.8197000026702881, -0.8766000270843506, 5.146399974822998, -0.005100000184029341, 0.0038999998942017555, 4.435500144958496, 0.8118000030517578, 0.8823999762535095, 3.0418999195098877, 0.7906000018119812, 0.8550999760627747, 2.452399969100952, -1.4219000339508057, -1.5307999849319458, 4.959700107574463, -1.4701999425888062, -1.575700044631958, 6.235599994659424, -0.007199999876320362, 0.005400000140070915, 4.960400104522705, 1.4601000547409058, 1.583299994468689, 2.4526000022888184, 1.4205000400543213, 1.5317000150680542 ]

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

-606.2616

null

NIST

kJ/mol

null

-584.17008

kJ/mol

MOPAC_3617/PM7_reference

Pyridine

3,617

0

1

c1cccnc1

3.1.0

c1ccncc1

2024.03.5

C1=CC=NC=C1

20240905

[ "GEO-OK", "PM7" ]

Pyridine DR=SMRA1974 I=9.67 IR=LLNBS82 D=2.22 H=34.6 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.3463000059127808, 0, 0, 2.100800037384033, 0, 1.180799961090088, 1.42739999294281, 0, 2.400899887084961, 0.03400000184774399, 0, 2.410099983215332, -0.6421999931335449, 0, 1.182800054550171, 1.9845999479293823, 0, 3.3369998931884766, -0.5189999938011169, 0, 3.3443000316619873, -1.7371000051498413, 0, 1.1299999952316284, 3.185699939727783, 0, 1.1416000127792358, 1.8215999603271484, 0, -0.9876000285148621 ]

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

144.7664

null

C&P1970

kJ/mol

9.67

null

LLNBS82

eV

null

2.22

SMRA1974

D

132.791792

kJ/mol

MOPAC_3618/PM7_reference

Pyrophosphoric acid

3,618

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Pyrophosphoric acid H=-440.6 HR=PW91D

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

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

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

[ 0, 0, 0, 1.5894999504089355, 0, 0, 2.0822999477386475, 0, 1.5042999982833862, 1.9637000560760498, -1.4733999967575073, -0.5034000277519226, 2.0404999256134033, 1.148800015449524, -0.7585999965667725, -1.2930999994277954, -0.8608999848365784, 0.3359000086784363, -1.3743000030517578, -2.0541000366210938, -0.7010999917984009, -0.9054999947547913, -1.59660005569458, 1.7045999765396118, -2.4437999725341797, 0.01860000006854534, 0.3003000020980835, 1.6339000463485718, -0.7799000144004822, 2.0053000450134277, 2.694499969482422, -1.4249000549316406, -1.2063000202178955, -0.4812999963760376, -2.566800117492676, -0.6952000260353088, -1.6815999746322632, -1.5468000173568726, 2.357100009918213 ]

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

-1,843.4704

null

PW91D

kJ/mol

null

-1,932.351112

kJ/mol

MOPAC_3619/PM7_reference

Pyrrole

3,619

0

1

c1ccc[nH]1

3.1.0

c1cc[nH]c1

2024.03.5

C1=CNC=C1

20240905

[ "GEO-OK", "PM7" ]

Pyrrole DR=NNKMRS69 I=8.21 IR=LLNBS82 D=1.74 H=25.9 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.3934999704360962, 0, 0, 1.8251999616622925, 0, 1.3214999437332153, 0.7135000228881836, 0.0003000000142492354, 2.1563000679016113, -0.4278999865055084, -0.00039999998989515007, 1.357300043106079, -0.6383000016212463, 0, -0.8557999730110168, 2.0787999629974365, 0.00019999999494757503, -0.8216999769210815, 2.771399974822998, 0, 1.6190999746322632, 0.8011999726295471, 0.00039999998989515007, 3.2228000164031982, -1.442199945449829, -0.00039999998989515007, 1.6907000541687012 ]

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

108.3656

null

C&P1970

kJ/mol

8.21

null

LLNBS82

eV

null

1.74

NNKMRS69

D

110.700272

kJ/mol

MOPAC_3620/PM7_reference

Pyrrolidine

3,620

0

1

C1CCCN1

3.1.0

C1CCNC1

2024.03.5

C1CCNC1

20240905

[ "PM7" ]

Pyrrolidine H=-0.8 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.5399999618530273, 0, 0, 1.9539999961853027, 0, 1.4922000169754028, -0.41370001435279846, -0.00009999999747378752, 1.4919999837875366, 0.7702000141143799, -0.4016999900341034, 2.2934000492095947, -0.4049000144004822, 0.8787000179290771, -0.5238000154495239, -0.39800000190734863, -0.8831999897956848, -0.5224000215530396, 1.944599986076355, 0.8792999982833862, -0.5230000019073486, 1.9383000135421753, -0.8826000094413757, -0.5231000185012817, 2.246500015258789, 1.020400047302246, 1.8194999694824219, 2.8125, -0.6643999814987183, 1.6904000043869019, -0.7049999833106995, 1.020799994468689, 1.819100022315979, -1.2728999853134155, -0.6633999943733215, 1.6904000043869019, 0.7700999975204468, -1.4050999879837036, 2.461699962615967 ]

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

-3.3472

null

C&P1970

kJ/mol

null

-23.26304

kJ/mol

MOPAC_3621/PM7_reference

Quinazoline

3,621

0

1

c1ccc2c(c1)ncnc2

3.1.0

c1ccc2ncncc2c1

2024.03.5

C1=CC2=C(C=C1)N=CN=C2

20240905

[ "PM7" ]

Quinazoline H=58.10 HR=NIST

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

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

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

[ 0, 0, 0, 1.3708000183105469, 0, 0, 2.099600076675415, 0, 1.2178000211715698, 1.4462000131607056, 0.00009999999747378752, 2.4247000217437744, 0.031300000846385956, 0.00019999999494757503, 2.4583001136779785, -0.6967999935150146, 0.0003000000142492354, 1.2414000034332275, -2.07450008392334, 0.0006000000284984708, 1.2450000047683716, -2.694200038909912, 0.0008999999845400453, 2.4149999618530273, -2.0613999366760254, 0.0007999999797903001, 3.6445999145507812, -0.7408000230789185, 0.0006000000284984708, 3.6633999347686768, -0.5834000110626221, 0, -0.9222000241279602, 1.924399971961975, 0, -0.9404000043869019, 3.1886000633239746, -0.00009999999747378752, 1.1749999523162842, 1.9982000589370728, 0, 3.3643999099731445, -3.7960000038146973, 0.0010999999940395355, 2.436300039291382, -0.24860000610351562, 0.0005000000237487257, 4.645299911499023 ]

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

243.0904

null

NIST

kJ/mol

null

242.71384

kJ/mol

MOPAC_3622/PM7_reference

Quinoline

3,622

0

1

c1ccc2c(c1)nccc2

3.1.0

c1ccc2ncccc2c1

2024.03.5

C1=CC2=C(C=C1)N=CC=C2

20240905

[ "PM7" ]

Quinoline H=47.925 HR=NIST

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

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

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

[ 0, 0, 0, 1.3696000576019287, 0, 0, 2.0929999351501465, 0, 1.2210999727249146, 1.4350999593734741, -0.00019999999494757503, 2.4242000579833984, 0.016100000590085983, -0.0005000000237487257, 2.4607999324798584, -0.7045000195503235, 0.00009999999747378752, 1.239799976348877, -2.080899953842163, 0.00009999999747378752, 1.2101999521255493, -2.740499973297119, 0.00019999999494757503, 2.3533999919891357, -2.0952999591827393, 0.0003000000142492354, 3.6277999877929688, -0.7263000011444092, -0.000699999975040555, 3.6740000247955322, -0.5817000269889832, 0, -0.9228000044822693, 1.9253000020980835, -0.00009999999747378752, -0.9375, 3.1816999912261963, 0, 1.1823999881744385, 1.9838999509811401, -0.00019999999494757503, 3.3647000789642334, -3.8362998962402344, 0.00009999999747378752, 2.2892000675201416, -2.7009999752044678, 0.0003000000142492354, 4.529200077056885, -0.1898999959230423, -0.0005000000237487257, 4.622600078582764 ]

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

200.5182

null

NIST

kJ/mol

null

207.919696

kJ/mol

MOPAC_3623/PM7_reference

Quinoxaline

3,623

0

1

c1ccc2c(c1)nccn2

3.1.0

c1ccc2nccnc2c1

2024.03.5

C1=CC2=C(C=C1)N=CC=N2

20240905

[ "PM7" ]

Quinoxaline H=57.43 HR=NIST

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

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

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

[ 0, 0, 0, 1.37090003490448, 0, 0, 2.101099967956543, 0, 1.2173999547958374, 1.4566999673843384, -0.0003000000142492354, 2.427500009536743, 0.035100001841783524, -0.00009999999747378752, 2.45989990234375, -0.697700023651123, 0.0007999999797903001, 1.2389999628067017, -2.075000047683716, 0.0017000000225380063, 1.2510000467300415, -2.6833999156951904, 0.001500000013038516, 2.4191999435424805, -1.940600037574768, 0.0005000000237487257, 3.656100034713745, -0.6236000061035156, 0.00019999999494757503, 3.669600009918213, -0.5819000005722046, 0.0003000000142492354, -0.9233999848365784, 1.9241000413894653, 0.00019999999494757503, -0.9399999976158142, 3.1909000873565674, 0.00009999999747378752, 1.1714999675750732, 1.9979000091552734, -0.0006000000284984708, 3.3752999305725098, -3.7790000438690186, 0.0020000000949949026, 2.4235000610351562, -2.460900068283081, 0, 4.620299816131592 ]

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

240.28712

null

NIST

kJ/mol

null

263.943456

kJ/mol

MOPAC_3624/PM7_reference

RbBO2

3,624

0

1

[O][B]O[Rb]

3.1.0

[O-][BH2-]O[Rb]

2024.03.5

[B]([O])O[Rb]

20240905

[ "PM7" ]

RbBO2 H=-160.7 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 37, 8, 5, 8 ]

[ "Rb", "O", "B", "O" ]

[ 0, 0, 0, 2.3780999183654785, 0, 0, 3.6389999389648438, 0, 0.006000000052154064, 4.852700233459473, 0, 0.011800000444054604 ]

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

-672.3688

null

WEPS1982

kJ/mol

null

-639.386328

kJ/mol

MOPAC_3625/PM7_reference

Re(C5H5)(C6H6)

3,625

0

1

c1ccccc1.[Re]C1C=CC=C1

3.1.0

[Re]C1C=CC=C1.c1ccccc1

2024.03.5

C1=CC=CC=C1.C1=CC(C=C1)[Re]

20240905

[ "PM7" ]

Re(C5H5)(C6H6) I=4.326 IR=PW91D D=0.213 DR=PW91D H=149.0 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 ]

[ 75, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1 ]

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

[ 0, 0, 0, 2.289400100708008, 0, 0, 0.9660999774932861, 0, -2.085700035095215, 1.8407000303268433, 1.3170000314712524, 0.2948000133037567, 0.5012999773025513, 1.3118000030517578, -1.7884000539779663, 0.9380000233650208, 1.9677000045776367, -0.5982000231742859, -2.287600040435791, -0.00039999998989515007, 0.00009999999747378752, -1.8497999906539917, 0.8727999925613403, 1.0568000078201294, -1.8107999563217163, -1.3169000148773193, 0.29350000619888306, -1.1069999933242798, 0.09950000047683716, 2.006700038909912, -1.0750999450683594, -1.256600022315979, 1.5396000146865845, 2.945199966430664, -0.5220999717712402, 0.694100022315979, 0.614300012588501, -0.5126000046730042, -2.97979998588562, 2.162600040435791, 1.8070000410079956, 1.2135000228881836, -0.17810000479221344, 1.81850004196167, -2.4716999530792236, 0.5916000008583069, 2.9751999378204346, -0.3727000057697296, -2.88700008392334, 0.28040000796318054, -0.8463000059127808, -2.0664000511169434, 1.9221999645233154, 1.1395000219345093, -1.9952000379562378, -2.2023000717163086, -0.28700000047683716, -0.6811000108718872, 0.46160000562667847, 2.9235000610351562, -0.614799976348877, -2.0885000228881836, 2.041599988937378, 1.8487999439239502, -0.6492000222206116, -1.1837999820709229, 2.1679000854492188, -1.6718000173568726, -1.3898999691009521 ]

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

623.416

null

PW91D

kJ/mol

4.326

null

PW91D

eV

null

0.213

PW91D

D

592.910456

kJ/mol

MOPAC_3626/PM7_reference

Re(C5H5)(CO)3

3,626

0

1

[O][C][Re]1([C][O])([C][O])C2C=CC1[CH]2

3.1.0

[O-][C-2][Re]1([C-2][O-])([C-2][O-])C2C=CC1[CH-]2

2024.03.5

C1=CC2[CH]C1[Re]2([C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Re(C5H5)(CO)3 I=5.918 IR=PW91D H=-21.7 HR=PW91D

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

[ 75, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 8, 8, 8 ]

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

[ 0, 0, 0, 2.3536999225616455, 0, 0, 1.9888999462127686, 0, 1.344599962234497, 1.1471999883651733, -1.17739999294281, 1.5536999702453613, 1.2401000261306763, -2.025700092315674, 0.36320000886917114, 1.8846999406814575, -1.2766000032424927, -0.6171000003814697, 2.9356000423431396, 0.732200026512146, -0.5273000001907349, 2.226300001144409, 0.7282000184059143, 2.0934998989105225, 0.8065000176429749, -1.5190000534057617, 2.519200086593628, 0.838699996471405, -3.015500068664551, 0.2815000116825104, 2.094599962234497, -1.5544999837875366, -1.6324000358581543, -1.5888999700546265, -0.661300003528595, -0.8113999962806702, -0.7095000147819519, 1.7194000482559204, 0.3939000070095062, -1.0448999404907227, -0.3919999897480011, 1.5270999670028687, -2.5028998851776123, -1.1332999467849731, -1.3391000032424927, -1.0527000427246094, 2.7929999828338623, 0.6525999903678894, -1.7222000360488892, -0.6078000068664551, 2.4407999515533447 ]

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

-90.7928

null

PW91D

kJ/mol

5.918

null

PW91D

eV

null

-40.065984

kJ/mol

MOPAC_3627/PM7_reference

Re(CO)5Br

3,627

0

1

[O][C][Re](C(=O)Br)([C][O])([C][O])[C][O]

3.1.0

O=C(Br)[Re]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Re]([C][O])([C][O])([C][O])C(=O)Br

20240905

[ "PM7" ]

Re(CO)5Br I=6.093 IR=PW91D D=3.113 DR=PW91D H=-135.4 HR=PW91D

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

[ 75, 6, 6, 6, 6, 6, 35, 8, 8, 8, 8, 8 ]

[ "Re", "C", "C", "C", "C", "C", "Br", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.9812999963760376, 0, 0, -0.014100000262260437, 0, -2.001800060272217, -0.026599999517202377, -1.5848000049591064, 1.1032999753952026, 0.020600000396370888, 0.638700008392334, 1.895300030708313, -1.9802000522613525, -0.002199999988079071, -0.006500000134110451, 0.031099999323487282, -2.2802000045776367, -1.1759999990463257, -0.04769999906420708, -2.448699951171875, 1.8681999444961548, 0.04129999876022339, 1.1058000326156616, 2.940000057220459, -0.02630000002682209, 0.15639999508857727, -3.138200044631958, 3.131200075149536, 0.04179999977350235, 0.0017999999690800905, -3.1308000087738037, -0.0008999999845400453, 0.005499999970197678 ]

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

-566.5136

null

PW91D

kJ/mol

6.093

null

PW91D

eV

null

3.113

PW91D

D

-558.676968

kJ/mol

MOPAC_3628/PM7_reference

Re(CO)5F

3,628

0

1

[O][C][Re]([C][O])([C][O])([C][O])([C][O])F

3.1.0

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

2024.03.5

[C]([O])[Re]([C][O])([C][O])([C][O])([C][O])F

20240905

[ "PM7" ]

Re(CO)5F I=6.312 IR=PW91D D=2.393 DR=PW91D H=-170.9 HR=PW91D

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

[ 75, 6, 6, 6, 6, 6, 9, 8, 8, 8, 8, 8 ]

[ "Re", "C", "C", "C", "C", "C", "F", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.9831000566482544, 0, 0, -0.04410000145435333, 0, -1.9652999639511108, 0.007699999958276749, 1.0200999975204468, 1.8216999769210815, 0.00570000009611249, 1.8597999811172485, -0.47279998660087585, -1.9759000539779663, 0.008100000210106373, 0.04540000110864639, 0.04529999941587448, -1.217900037765503, 1.5362000465393066, -0.0012000000569969416, 1.594499945640564, 2.8085999488830566, 0.008700000122189522, 2.9755001068115234, -0.765500009059906, -0.08240000158548355, 0.02590000070631504, -3.11299991607666, 3.1326000690460205, 0.009800000116229057, -0.0013000000035390258, -3.1257998943328857, 0.01360000018030405, 0.07000000029802322 ]

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

-715.0456

null

PW91D

kJ/mol

6.312

null

PW91D

eV

null

2.393

PW91D

D

-646.758536

kJ/mol

MOPAC_3629/PM7_reference

Re(CO)5I

3,629

0

1

[O][C][Re]([C][O])([C][O])([C][O])([C][O])I

3.1.0

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

2024.03.5

[C]([O])[Re]([C][O])([C][O])([C][O])([C][O])I

20240905

[ "PM7" ]

Re(CO)5I I=5.872 IR=PW91D D=3.019 DR=PW91D H=-123.8 HR=PW91D

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

[ 75, 6, 6, 6, 6, 6, 53, 8, 8, 8, 8, 8 ]

[ "Re", "C", "C", "C", "C", "C", "I", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.0148000717163086, 0, 0, -0.2831999957561493, 0, -1.983199954032898, -0.33809998631477356, 1.1741000413894653, 1.5405999422073364, 0.28760001063346863, 1.801300048828125, -0.5751000046730042, -1.9809999465942383, -0.004600000102072954, 0.002899999963119626, 0.365200012922287, -1.2559000253677368, 2.3422000408172607, -0.6259999871253967, 1.9987000226974487, 2.293800115585327, 0.5152000188827515, 2.8694000244140625, -0.9426000118255615, -0.4814999997615814, -0.07599999755620956, -3.107800006866455, 3.1603000164031982, 0.01140000019222498, -0.07280000299215317, -3.130000114440918, -0.01489999983459711, 0.014600000344216824 ]

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

-517.9792

null

PW91D

kJ/mol

5.872

null

PW91D

eV

null

3.019

PW91D

D

-580.827064

kJ/mol

MOPAC_3630/PM7_reference

Re(II)(H2O)6 2Tg

3,630

2

O.O.O.O.O.O.[Re+2]

3.1.0

O.O.O.O.O.O.[Re]

2024.03.5

O.O.O.O.O.O.[Re]

20240905

[ "SHIFT=20", "MECI", "ALLVECS", "RELSCF=100", "CHARGE=2", "OPEN(5,6)", "SYM", "PM7" ]

Re(II)(H2O)6 2Tg ROOT=1,2,TG H=0 HR=GS

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

[ 75, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Re", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.402400016784668, 0, 0, 0, 0, -2.402400016784668, 0, -2.402400016784668, 0, 0, 0, 2.402400016784668, 0, 2.402400016784668, 0, -2.402400016784668, 0, 0, 2.9825000762939453, 0, -0.7763000130653381, 2.9825000762939453, 0, 0.7763000130653381, -2.9825000762939453, 0, -0.7763000130653381, -2.9825000762939453, 0, 0.7763000130653381, 0.7763000130653381, -2.9825000762939453, 0, -0.7763000130653381, -2.9825000762939453, 0, -0.7763000130653381, 2.9825000762939453, 0, 0.7763000130653381, 2.9825000762939453, 0, 0, -0.7763000130653381, -2.9825000762939453, 0, 0.7763000130653381, -2.9825000762939453, 0, 0.7763000130653381, 2.9825000762939453, 0, -0.7763000130653381, 2.9825000762939453 ]

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

0

null

GS

kJ/mol

null

883.815608

kJ/mol

MOPAC_3631/PM7_reference

Re(II)(H2O)6

3,631

2

6

O[Re+2].O.O.O.O.O

3.1.0

O.O.O.O.O.O[Re].[H-]

2024.03.5

[H].O.O.O.O.O.O[Re]

20240905

[ "UHF", "CHARGE=2", "SEXTET", "RELSCF=50", "PM7" ]

Re(II)(H2O)6 H=182.9 HR=PW91D

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

[ 75, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Re", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.972100019454956, 0, 0, 3.8503000736236572, 0, -1.711300015449524, -3.5220000743865967, -2.036400079727173, 0.5878999829292297, 2.83489990234375, -1.0508999824523926, 2.2852001190185547, 3.624000072479248, 2.0230000019073486, -3.168299913406372, -2.1849000453948975, 0.017500000074505806, -0.03180000185966492, 3.0195999145507812, 0.013700000010430813, -1.0104000568389893, 2.4154999256134033, -0.36890000104904175, 0.8131999969482422, -2.780400037765503, 0.761900007724762, -0.18700000643730164, -2.79010009765625, -0.8169000148773193, 0.21310000121593475, -4.076700210571289, -1.9967000484466553, 1.3844000101089478, -4.0655999183654785, -2.45770001411438, -0.09799999743700027, 3.6189000606536865, 1.7668999433517456, -4.116300106048584, 4.329699993133545, 2.6988000869750977, -3.091399908065796, 4.652599811553955, 0.15299999713897705, -1.1468000411987305, 3.7681000232696533, 0.9117000102996826, -2.347899913787842, 3.170300006866455, -0.531000018119812, 3.024899959564209, 3.1958999633789062, -1.9378000497817993, 2.3989999294281006 ]

[ 1, 2, 1, 2, 9, 1, 3, 16, 1, 3, 8, 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 ]

765.2536

null

PW91D

kJ/mol

null

658.469552

kJ/mol

MOPAC_3632/PM7_reference

Re(II)(NH3)6

3,632

2

6

[NH3][Re+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Re]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Re]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

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

Re(II)(NH3)6 H=368.9 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 ]

[ 75, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Re", "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, 2.22160005569458, 0, 0, -0.029600000008940697, 0, -2.484999895095825, -2.222599983215332, 0.004999999888241291, -0.0017999999690800905, -0.02669999934732914, 0.021700000390410423, 2.4876999855041504, 0.05829999968409538, -2.490999937057495, -0.015200000256299973, 0.5339999794960022, -2.867300033569336, 0.7975000143051147, 0.5378999710083008, -2.8624000549316406, -0.8278999924659729, 0.7594000101089478, 0.5210999846458435, 2.887700080871582, 0.005799999926239252, -0.9176999926567078, 2.86929988861084, -2.6026999950408936, 0.5446000099182129, -0.7810999751091003, -2.608599901199341, -0.9373999834060669, -0.07959999889135361, -0.7746999859809875, 0.5710999965667725, -2.8673999309539795, -0.16349999606609344, -0.9337000250816345, -2.857800006866455, 2.605299949645996, 0.538100004196167, -0.7784000039100647, 2.602799892425537, -0.944599986076355, -0.07689999788999557, 0.03819999843835831, 2.4786999225616455, -0.017400000244379044, -0.8580999970436096, 2.88100004196167, -0.2660999894142151, 0.7095999717712402, 2.8545000553131104, -0.6776000261306763, 2.604300022125244, 0.40459999442100525, 0.8561000227928162, 0.8302000164985657, 0.3497999906539917, -2.8915998935699463, -2.6052000522613525, 0.41110000014305115, 0.853600025177002, -0.8587999939918518, 0.4562999904155731, 2.8698999881744385, -0.866100013256073, -2.906599998474121, -0.018200000748038292, 0.28060001134872437, 2.8610000610351562, 0.8902000188827515 ]

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

1,543.4776

null

PW91D

kJ/mol

null

1,615.078392

kJ/mol

MOPAC_3633/PM7_reference

Re2Cl6

3,633

0

1

Cl[Re]([Re](Cl)(Cl)Cl)(Cl)Cl

3.1.0

Cl[Re](Cl)(Cl)[Re](Cl)(Cl)Cl

2024.03.5

Cl[Re](Cl)(Cl)[Re](Cl)(Cl)Cl

20240905

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

Re2Cl6 H=66.7 HR=PW91D

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

[ 75, 75, 17, 17, 17, 17, 17, 17 ]

[ "Re", "Re", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.4226999282836914, 0, 0, 1.2077000141143799, 0, -2.117799997329712, 1.2111999988555908, -0.31279999017715454, 2.061800003051758, 1.2138999700546265, -2.1043999195098877, -0.24869999289512634, -1.6038999557495117, 1.0810999870300293, 1.1972999572753906, 1.212499976158142, 2.0838000774383545, -0.05429999902844429, 4.026199817657471, 1.070199966430664, 1.2070000171661377 ]

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

279.0728

null

PW91D

kJ/mol

null

195.493216

kJ/mol

MOPAC_3634/PM7_reference

ReH3

3,634

0

1

[ReH]

3.1.0

[H][H].[Re]

2024.03.5

[HH].[ReH]

20240905

[ "UHF", "SHIFT=90", "PULAY", "PM7" ]

ReH3 H=217.8 HR=PW91D

[ 1, 2, 3, 4 ]

[ 75, 1, 1, 1 ]

[ "Re", "H", "H", "H" ]

[ 0, 0, 0, 3.3770999908447266, 0, 0, -1.6426000595092773, 0, -0.026900000870227814, 3.261199951171875, 0.2069000005722046, 0.7218000292778015 ]

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

911.2752

null

PW91D

kJ/mol

null

792.629512

kJ/mol

MOPAC_3635/PM7_reference

Resorcinol

3,635

0

1

Oc1cccc(c1)O

3.1.0

Oc1cccc(O)c1

2024.03.5

C1=CC(=CC(=C1)O)O

20240905

[ "PM7" ]

Resorcinol H=-68.04 HR=NIST

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

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

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

[ 0, 0, 0, 1.3973000049591064, 0, 0, 2.0613999366760254, 0, 1.2280000448226929, 1.3560999631881714, -0.0003000000142492354, 2.424499988555908, -0.04560000076889992, -0.0007999999797903001, 2.3742001056671143, -0.7563999891281128, -0.0010000000474974513, 1.1756000518798828, -0.7232999801635742, 0, -1.1468000411987305, -0.6662999987602234, -0.00139999995008111, 3.578399896621704, 1.955899953842163, 0, -0.9266999959945679, 3.1528000831604004, 0.0003000000142492354, 1.2457000017166138, 1.8601000308990479, 0, 3.385699987411499, -1.8380000591278076, -0.0015999999595806003, 1.1328999996185303, -0.15060000121593475, 0, -1.952299952507019, -1.6518000364303589, -0.0017000000225380063, 3.4939000606536865 ]

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

-284.67936

null

NIST

kJ/mol

null

-286.20652

kJ/mol

MOPAC_3636/PM7_reference

Rh(II)(H2O)6

3,636

2

4

O.O.O.O.O.O.[Rh+2]

3.1.0

O.O.O.O.O.O.[Rh]

2024.03.5

O.O.O.O.O.O.[Rh]

20240905

[ "CHARGE=2", "MS=1.5", "UHF", "PULAY", "RELSCF=100", "PM7" ]

Rh(II)(H2O)6 H=130.6 HR=PW91D

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

[ 45, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Rh", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.165299892425537, 0, 0, -1.8476999998092651, 0, -1.1050000190734863, -0.42250001430511475, -2.067500114440918, -0.38269999623298645, 0.09709999710321426, -0.951200008392334, 1.914199948310852, 0.5968000292778015, 2.057800054550171, -0.20819999277591705, -1.3353999853134155, 1.0678000450134277, 1.2635999917984009, 2.724900007247925, 0.08139999955892563, -0.7946000099182129, 2.7751998901367188, -0.3052999973297119, 0.6944000124931335, -2.2995998859405518, 1.054800033569336, 1.1181000471115112, -1.128999948501587, 1.9668999910354614, 1.579300045967102, -0.24809999763965607, -2.6419999599456787, -1.1470999717712402, -0.5497999787330627, -2.6723999977111816, 0.3734000027179718, 0.24740000069141388, 2.7706000804901123, -0.7678999900817871, 1.4881000518798828, 2.349299907684326, 0.05660000070929527, -2.3355000019073486, -0.8379999995231628, -1.2107000350952148, -2.2562999725341797, 0.6166999936103821, -1.7337000370025635, 0.859000027179718, -1.2263000011444092, 2.449399948120117, -0.5734999775886536, -0.6610000133514404, 2.5678000450134277 ]

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

546.4304

null

PW91D

kJ/mol

null

226.295824

kJ/mol

MOPAC_3637/PM7_reference

Rh2(CO)8

3,637

0

1

[O][C][Rh]1([C][O])([C][O])C(=O)[Rh](C1=O)([C][O])([C][O])[C][O]

3.1.0

O=C1[Rh]([C-2][O-])([C-2][O-])([C-2][O-])C(=O)[Rh]1([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Rh]1([C][O])([C][O])C(=O)[Rh]([C][O])([C][O])([C][O])C1=O

20240905

[ "UHF", "XYZ", "PM7" ]

Rh2(CO)8 H=-177.3 HR=PW91D

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

[ 45, 45, 6, 6, 6, 8, 8, 8, 6, 6, 8, 8, 6, 6, 6, 8, 8, 8 ]

[ "Rh", "Rh", "C", "C", "C", "O", "O", "O", "C", "C", "O", "O", "C", "C", "C", "O", "O", "O" ]

[ -0.02889999933540821, 0.21780000627040863, -0.01119999960064888, 2.858599901199341, 0.21979999542236328, 0.04129999876022339, -0.6904000043869019, 2.165800094604492, -0.6377000212669373, 1.4386999607086182, 0.06920000165700912, 1.2813999652862549, 1.3916000127792358, 0.3668999969959259, -1.2518999576568604, -1.7669999599456787, 2.0889999866485596, -0.23739999532699585, 1.3212000131607056, -0.07509999722242355, 2.422600030899048, 1.5068999528884888, 0.49779999256134033, -2.3951001167297363, -1.5961999893188477, 0.050700001418590546, 1.3357000350952148, -0.6575000286102295, -1.551800012588501, -1.059399962425232, -2.6059000492095947, -0.020999999716877937, 1.8565000295639038, -1.7282999753952026, -1.6044000387191772, -0.6396999955177307, 3.4995999336242676, 1.9881999492645264, 1.082800030708313, 3.5374999046325684, -1.718400001525879, 0.6804999709129333, 4.418000221252441, 0.3813000023365021, -1.3186999559402466, 4.521100044250488, 2.1249001026153564, 0.5702999830245972, 4.642199993133545, -1.5605000257492065, 0.3970000147819519, 5.412099838256836, 0.46459999680519104, -1.8671000003814697 ]

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

-741.8232

null

PW91D

kJ/mol

null

-928.09488

kJ/mol

MOPAC_3638/PM7_reference

Rhenium hexacarbonyl, cation

3,638

1

[O][C][Re+]([C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Re]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "CHARGE=1", "PM7" ]

Rhenium hexacarbonyl, cation I=12.385 IR=PW91D H=17.1 HR=PW91D

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

[ 75, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8 ]

[ "Re", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.9545999765396118, 0, 0, 0.0012000000569969416, 0, -1.9545999765396118, -0.0012000000569969416, -0.001500000013038516, 1.9545999765396118, -1.9545999765396118, 0.00009999999747378752, 0.0003000000142492354, 0.0013000000035390258, -1.9545999765396118, 0.0012000000569969416, -0.0013000000035390258, 1.9545999765396118, -0.000699999975040555, 3.0987000465393066, 0.00019999999494757503, 0.00039999998989515007, -0.00139999995008111, -0.0017999999690800905, 3.0987000465393066, -3.0987000465393066, 0.00009999999747378752, 0.0006000000284984708, 0.0015999999595806003, -3.0987000465393066, 0.0010000000474974513, -0.0017999999690800905, 3.0987000465393066, -0.000699999975040555, 0.001500000013038516, 0.00009999999747378752, -3.0987000465393066 ]

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

71.5464

null

PW91D

kJ/mol

12.385

null

PW91D

eV

null

224.735192

kJ/mol

MOPAC_3639/PM7_reference

Rhenium pentacarbonyl, anion

3,639

-1

1

[O][C][Re-]([C][O])([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Re]([C][O])([C][O])([C][O])[C][O]

20240905

[ "CHARGE=-1", "SHIFT=80", "PULAY", "PM7" ]

Rhenium pentacarbonyl, anion I=0.523 IR=PW91D H=-152.8 HR=PW91D

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

[ 75, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8 ]

[ "Re", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.945199966430664, 0, 0, -1.9452999830245972, 0, -0.00139999995008111, -0.0031999999191612005, -0.8884000182151794, 1.730299949645996, 0.00019999999494757503, 1.6017999649047852, 0.8748999834060669, 0.0034000000450760126, 0.975600004196167, -1.6826000213623047, -3.11080002784729, -0.025299999862909317, -0.0044999998062849045, -0.004100000020116568, -1.4093999862670898, 2.7732999324798584, 0.00009999999747378752, 2.6342999935150146, 1.4388999938964844, 0.00430000014603138, 1.5715999603271484, -2.6846001148223877, 3.1106998920440674, -0.00860000029206276, -0.019999999552965164 ]

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

-639.3152

null

PW91D

kJ/mol

0.523

null

PW91D

eV

null

-887.418032

kJ/mol

MOPAC_3640/PM7_reference

Rhenium(I) bromide

3,640

0

1

Br[Re]

3.1.0

Br[Re]

2024.03.5

Br[Re]

20240905

[ "FIELD=(0.1,0.1,0.1)", "PM7" ]

Rhenium(I) bromide I=5.367 IR=PW91D D=2.415 DR=PW91D H=220.3 HR=PW91D

[ 1, 2 ]

[ 75, 35 ]

[ "Re", "Br" ]

[ 0, 0, 0, 2.1503000259399414, 0, 0 ]

[ 1, 2, 1 ]

921.7352

null

PW91D

kJ/mol

5.367

null

PW91D

eV

null

2.415

PW91D

D

917.103512

kJ/mol

MOPAC_3641/PM7_reference

Rhenium(I) chloride

3,641

0

1

Cl[Re]

3.1.0

Cl[Re]

2024.03.5

Cl[Re]

20240905

[ "FIELD=(0.1,0.1,0.1)", "PM7" ]

Rhenium(I) chloride I=5.469 IR=PW91D D=2.797 DR=PW91D H=211.5 HR=PW91D

[ 1, 2 ]

[ 75, 17 ]

[ "Re", "Cl" ]

[ 0, 0, 0, 2.076200008392334, 0, 0 ]

[ 1, 2, 1 ]

884.916

null

PW91D

kJ/mol

5.469

null

PW91D

eV

null

2.797

PW91D

D

878.811544

kJ/mol

MOPAC_3642/PM7_reference

Rhenium(I) fluoride

3,642

0

1

F[Re]

3.1.0

F[Re]

2024.03.5

F[Re]

20240905

[ "OPEN(2,2)", "MECI", "FIELD=(0.0,0.01,0.0)", "PM7" ]

Rhenium(I) fluoride I=5.644 IR=PW91D D=2.617 DR=PW91D H=184.4 HR=PW91D

[ 1, 2 ]

[ 75, 9 ]

[ "Re", "F" ]

[ 0, 0, 0, 1.8779000043869019, 0, 0 ]

[ 1, 2, 1 ]

771.5296

null

PW91D

kJ/mol

5.644

null

PW91D

eV

null

2.617

PW91D

D

635.691856

kJ/mol

MOPAC_3643/PM7_reference

Rhenium(I) iodide

3,643

0

1

I[Re]

3.1.0

I[Re]

2024.03.5

I[Re]

20240905

[ "FIELD=(0.0,0.1,0.0)", "PULAY", "PM7" ]

Rhenium(I) iodide I=5.285 IR=PW91D D=2.313 DR=PW91D H=234.6 HR=PW91D

[ 1, 2 ]

[ 75, 53 ]

[ "Re", "I" ]

[ 0, 0, 0, 2.373300075531006, 0, 0 ]

[ 1, 2, 1 ]

981.5664

null

PW91D

kJ/mol

5.285

null

PW91D

eV

null

2.313

PW91D

D

869.03772

kJ/mol

MOPAC_3644/PM7_reference

Rhenium(III) oxide bromide

3,644

0

1

[O][Re]Br

3.1.0

[O-][Re]Br

2024.03.5

[O][Re]Br

20240905

[ "PM7" ]

Rhenium(III) oxide bromide I=5.956 IR=PW91D D=1.588 DR=PW91D H=122.5 HR=PW91D

[ 1, 2, 3 ]

[ 75, 8, 35 ]

[ "Re", "O", "Br" ]

[ 0, 0, 0, 1.669600009918213, 0, 0, -2.493000030517578, 0, -0.010400000028312206 ]

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

512.54

null

PW91D

kJ/mol

5.956

null

PW91D

eV

null

1.588

PW91D

D

688.682216

kJ/mol

MOPAC_3645/PM7_reference

Rhenium(III) oxide iodide

3,645

0

1

[O][Re]I

3.1.0

[O-][Re]I

2024.03.5

[O][Re]I

20240905

[ "PM7" ]

Rhenium(III) oxide iodide I=5.782 IR=PW91D D=1.924 DR=PW91D H=139.7 HR=PW91D

[ 1, 2, 3 ]

[ 75, 8, 53 ]

[ "Re", "O", "I" ]

[ 0, 0, 0, 1.6693999767303467, 0, 0, -2.630199909210205, 0, -0.01979999989271164 ]

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

584.5048

null

PW91D

kJ/mol

5.782

null

PW91D

eV

null

1.924

PW91D

D

653.93828

kJ/mol

MOPAC_3646/PM7_reference

Rhenium(III) tribromide

3,646

0

1

Br[Re](Br)Br

3.1.0

Br[Re](Br)Br

2024.03.5

Br[Re](Br)Br

20240905

[ "PM7" ]

Rhenium(III) tribromide I=5.932 IR=PW91D D=0.516 DR=PW91D H=108.4 HR=PW91D

[ 1, 2, 3, 4 ]

[ 75, 35, 35, 35 ]

[ "Re", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.396899938583374, 0, 0, -0.7057999968528748, 0, -2.162600040435791, -0.7333999872207642, -0.0013000000035390258, 2.1517999172210693 ]

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

453.5456

null

PW91D

kJ/mol

5.932

null

PW91D

eV

null

0.516

PW91D

D

534.31772

kJ/mol

MOPAC_3647/PM7_reference

Rhenium(III) trichloride

3,647

0

1

Cl[Re](Cl)Cl

3.1.0

Cl[Re](Cl)Cl

2024.03.5

Cl[Re](Cl)Cl

20240905

[ "PM7" ]

Rhenium(III) trichloride I=5.864 IR=PW91D D=0.833 DR=PW91D H=86.4 HR=PW91D

[ 1, 2, 3, 4 ]

[ 75, 17, 17, 17 ]

[ "Re", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.2332000732421875, 0, 0, -0.37770000100135803, 0, -2.2035000324249268, -1.4155000448226929, 0.002899999963119626, 1.6500999927520752 ]

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

361.4976

null

PW91D

kJ/mol

5.864

null

PW91D

eV

null

0.833

PW91D

D

450.788344

kJ/mol

MOPAC_3648/PM7_reference

Rhenium(III) triiodide

3,648

0

1

I[Re](I)I

3.1.0

I[Re](I)I

2024.03.5

I[Re](I)I

20240905

[ "PM7" ]

Rhenium(III) triiodide I=5.579 IR=PW91D D=0.415 DR=PW91D H=156.6 HR=PW91D

[ 1, 2, 3, 4 ]

[ 75, 53, 53, 53 ]

[ "Re", "I", "I", "I" ]

[ 0, 0, 0, 2.4667999744415283, 0, 0, -1.5625, 0, -1.9954999685287476, -1.594499945640564, -0.03840000182390213, 1.961899995803833 ]

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

655.2144

null

PW91D

kJ/mol

5.579

null

PW91D

eV

null

0.415

PW91D

D

332.89996

kJ/mol

MOPAC_3649/PM7_reference

Rhenium, atom

3,649

0

6

[Re]

3.1.0

[Re]

2024.03.5

[Re]

20240905

[ "MS=2.5", "OPEN(7,6)", "MECI", "PM7" ]

Rhenium, atom H=185.0 HR=CRC

[ 1 ]

[ 75 ]

[ "Re" ]

[ 0, 0, 0 ]

[]

774.04

null

CRC

kJ/mol

null

756.902336

kJ/mol

MOPAC_3650/PM7_reference

Rhenium, cation

3,650

1

3

[Re+]

3.1.0

[Re]

2024.03.5

[Re]

20240905

[ "OPEN(6,5)", "MECI", "CHARGE=1", "MS=1", "PM7" ]

Rhenium, cation H=365.6 HR=NIST

[ 1 ]

[ 75 ]

[ "Re" ]

[ 0, 0, 0 ]

[]

1,529.6704

null

NIST

kJ/mol

null

1,955.62252

kJ/mol

MOPAC_3651/PM7_reference

Rhenium, dimer

3,651

0

3

[Re]#[Re]

3.1.0

[Re]#[Re]

2024.03.5

[Re]#[Re]

20240905

[ "UHF", "FIELD=(0,0.00,0.01)", "TRIPLET", "PM7" ]

Rhenium, dimer H=427.5 HR=PW91D

[ 1, 2 ]

[ 75, 75 ]

[ "Re", "Re" ]

[ 0, 0, 0, 2.156899929046631, 0, 0 ]

[ 1, 2, 3 ]

1,788.66

null

PW91D

kJ/mol

null

918.47168

kJ/mol

MOPAC_3652/PM7_reference

Rhodium pentacarbonyl, cation

3,652

1

[O][C][Rh+]([C][O])([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Rh]([C][O])([C][O])([C][O])[C][O]

20240905

[ "CHARGE=1", "SHIFT=80", "PM7" ]

Rhodium pentacarbonyl, cation I=11.1 IR=PW91D H=69.4 HR=PW91D

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

[ 45, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8 ]

[ "Rh", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.9496999979019165, 0, 0, -1.9479000568389893, 0, -0.20499999821186066, -0.11259999871253967, -0.5340999960899353, 2.1712000370025635, -0.02810000069439411, 1.9270999431610107, 0.3154999911785126, 0.032499998807907104, -1.892699956893921, -0.5044000148773193, -3.066200017929077, -0.012400000356137753, -0.3824999928474426, -0.4097000062465668, 0.5370000004768372, 2.4646999835968018, -0.07429999858140945, 3.042799949645996, 0.5026999711990356, 0.06870000064373016, -2.9730000495910645, -0.8420000076293945, 3.0801000595092773, 0.043699998408555984, -0.04969999939203262 ]

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

290.3696

null

PW91D

kJ/mol

11.1

null

PW91D

eV

null

211.35476

kJ/mol

MOPAC_3653/PM7_reference

Rhodium tetracarbonyl, anion

3,653

-1

1

[O][C][Rh-]([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Rh]([C][O])([C][O])[C][O]

20240905

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

Rhodium tetracarbonyl, anion I=0.98 IR=PW91D H=-135.9 HR=PW91D

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

[ 45, 6, 6, 6, 6, 8, 8, 8, 8 ]

[ "Rh", "C", "C", "C", "C", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.5886000394821167, 0, 0, -1.0356999635696411, 0, -1.819599986076355, -0.9085000157356262, 1.6087000370025635, 1.0161000490188599, -0.8133999705314636, -1.6902999877929688, 0.9769999980926514, -0.27959999442100525, -0.0026000000070780516, -2.703900098800659, -0.06629999727010727, 2.2695999145507812, 1.4736000299453735, 0.08079999685287476, -2.3173999786376953, 1.382200002670288, 2.747999906539917, 0.016499999910593033, -0.060499999672174454 ]

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

-568.6056

null

PW91D

kJ/mol

0.98

null

PW91D

eV

null

-692.498024

kJ/mol

MOPAC_3654/PM7_reference

Rhodium(I) bromide

3,654

0

1

Br[Rh]

3.1.0

Br[Rh]

2024.03.5

Br[Rh]

20240905

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

Rhodium(I) bromide I=4.968 IR=PW91D D=3.957 DR=PW91D H=112.5 HR=PW91D

[ 1, 2 ]

[ 45, 35 ]

[ "Rh", "Br" ]

[ 0, 0, 0, 2.3322999477386475, 0, 0 ]

[ 1, 2, 1 ]

470.7

null

PW91D

kJ/mol

4.968

null

PW91D

eV

null

3.957

PW91D

D

425.571376

kJ/mol

MOPAC_3655/PM7_reference

Rhodium(i) chloride

3,655

0

1

Cl[Rh]

3.1.0

Cl[Rh]

2024.03.5

Cl[Rh]

20240905

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

Rhodium(i) chloride I=4.989 IR=PW91D D=4.135 DR=PW91D H=105.7 HR=PW91D

[ 1, 2 ]

[ 45, 17 ]

[ "Rh", "Cl" ]

[ 0, 0, 0, 2.0913000106811523, 0, 0 ]

[ 1, 2, 1 ]

442.2488

null

PW91D

kJ/mol

4.989

null

PW91D

eV

null

4.135

PW91D

D

385.120464

kJ/mol

MOPAC_3656/PM7_reference

Rhodium(I) fluoride

3,656

0

1

F[Rh]

3.1.0

F[Rh]

2024.03.5

F[Rh]

20240905

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

Rhodium(I) fluoride I=4.777 IR=PW91D D=4.004 DR=PW91D H=77.7 HR=PW91D

[ 1, 2 ]

[ 45, 9 ]

[ "Rh", "F" ]

[ 0, 0, 0, 1.9322999715805054, 0, 0 ]

[ 1, 2, 1 ]

325.0968

null

PW91D

kJ/mol

4.777

null

PW91D

eV

null

4.004

PW91D

D

458.269336

kJ/mol

MOPAC_3657/PM7_reference

Rhodium(I) iodide

3,657

0

1

[Rh]I

3.1.0

[Rh]I

2024.03.5

[Rh]I

20240905

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

Rhodium(I) iodide I=4.965 IR=PW91D D=3.845 DR=PW91D H=125.2 HR=PW91D

[ 1, 2 ]

[ 45, 53 ]

[ "Rh", "I" ]

[ 0, 0, 0, 2.5388998985290527, 0, 0 ]

[ 1, 2, 1 ]

523.8368

null

PW91D

kJ/mol

4.965

null

PW91D

eV

null

3.845

PW91D

D

404.902416

kJ/mol

MOPAC_3658/PM7_reference

Rhodium(II) oxide

3,658

0

2

O=[Rh]

3.1.0

O=[Rh]

2024.03.5

O=[Rh]

20240905

[ "MECI", "ALLVECS", "OPEN(7,5)", "PM7" ]

Rhodium(II) oxide I=5.338 IR=PW91D D=3.772 DR=PW91D H=121.0 HR=PW91D

[ 1, 2 ]

[ 45, 8 ]

[ "Rh", "O" ]

[ 0, 0, 0, 1.7697999477386475, 0, 0 ]

[ 1, 2, 2 ]

506.264

null

PW91D

kJ/mol

5.338

null

PW91D

eV

null

3.772

PW91D

D

588.680432

kJ/mol

MOPAC_3659/PM7_reference

Rhodium sulfide

3,659

0

2

[S]#[Rh]

3.1.0

[S+]#[Rh]

2024.03.5

[S]#[Rh]

20240905

[ "PM7" ]

Rhodium sulfide I=5.224 IR=PW91D D=3.050 DR=PW91D H=128.7 HR=PW91D

[ 1, 2 ]

[ 45, 16 ]

[ "Rh", "S" ]

[ 0, 0, 0, 1.682800054550171, 0, 0 ]

[ 1, 2, 3 ]

538.4808

null

PW91D

kJ/mol

5.224

null

PW91D

eV

null

3.05

PW91D

D

475.628752

kJ/mol

MOPAC_3660/PM7_reference

Rhodium(III) hexacyanide

3,660

-3

1

N#C[Rh-3](C#N)(C#N)(C#N)(C#N)C#N

3.1.0

N#C[Rh](C#N)(C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[Rh](C#N)(C#N)(C#N)(C#N)C#N

20240905

[ "CHARGE=-3", "PM7" ]

Rhodium(III) hexacyanide I=-4.11 IR=PW91D H=282.8 HR=PW91D

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

[ 45, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]

[ "Rh", "C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N" ]

[ 0, 0, 0, 1.9486000537872314, 0, 0, -0.00009999999747378752, 0, -1.9486000537872314, 0.00009999999747378752, -0.003000000026077032, 1.9486000537872314, -1.9486000537872314, -0.00019999999494757503, 0.00019999999494757503, 0.00009999999747378752, -1.9486000537872314, -0.005900000222027302, -0.00009999999747378752, 1.9486000537872314, 0.007600000128149986, 3.11899995803833, 0, 0, 0.00019999999494757503, -0.0044999998062849045, 3.11899995803833, -3.1191000938415527, -0.0003000000142492354, 0.0003000000142492354, 0.0003000000142492354, -3.1189000606536865, -0.009499999694526196, -0.00009999999747378752, 3.1191000938415527, 0.012500000186264515, -0.00019999999494757503, 0.00019999999494757503, -3.1191000938415527 ]

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

1,183.2352

null

PW91D

kJ/mol

-4.11

null

PW91D

eV

null

1,184.879512

kJ/mol

MOPAC_3661/PM7_reference

Rhodium(V) oxide dibromide, cation

3,661

1

Br[Rh](=O)[Br+]

3.1.0

O=[Rh](Br)Br

2024.03.5

O=[Rh](Br)Br

20240905

[ "CHARGE=1", "PM7" ]

Rhodium(V) oxide dibromide, cation I=12.765 IR=PW91D H=273.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 35, 45, 35, 8 ]

[ "Br", "Rh", "Br", "O" ]

[ 0, 0, 0, 2.27810001373291, 0, 0, 2.3117001056671143, 0, 2.278899908065796, 3.3780999183654785, -0.0005000000237487257, -1.1396000385284424 ]

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

1,142.232

null

PW91D

kJ/mol

12.765

null

PW91D

eV

null

1,324.792472

kJ/mol

MOPAC_3662/PM7_reference

Rhodium(V) tetrabromide, cation

3,662

1

Br[Rh]([Br+])(Br)Br

3.1.0

Br[Rh](Br)(Br)Br

2024.03.5

Br[Rh](Br)(Br)Br

20240905

[ "CHARGE=1", "PM7" ]

Rhodium(V) tetrabromide, cation I=11.943 IR=PW91D H=234.1 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 35, 45, 35, 35, 35 ]

[ "Br", "Rh", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.2739999294281006, 0, 0, 3.0329999923706055, 0, 2.1435999870300293, 3.032599925994873, -1.8551000356674194, -1.0743999481201172, 3.030600070953369, 1.857800006866455, -1.0710999965667725 ]

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

979.4744

null

PW91D

kJ/mol

11.943

null

PW91D

eV

null

1,041.987544

kJ/mol

MOPAC_3663/PM7_reference

Rhodium(V) tetraiodide

3,663

1

I[Rh]([I+])(I)I

3.1.0

I[Rh](I)(I)I

2024.03.5

[Rh](I)(I)(I)I

20240905

[ "CHARGE=1", "PM7" ]

Rhodium(V) tetraiodide I=10.75 IR=PW91D H=253.2 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 53, 45, 53, 53, 53 ]

[ "I", "Rh", "I", "I", "I" ]

[ 0, 0, 0, 2.6168999671936035, 0, 0, 3.4907000064849854, 0, 2.4667000770568848, 3.491300106048584, -2.1333000659942627, -1.2374999523162842, 3.4851999282836914, 2.1394999027252197, -1.232300043106079 ]

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

1,059.3888

null

PW91D

kJ/mol

10.75

null

PW91D

eV

null

942.496208

kJ/mol

MOPAC_3664/PM7_reference

Rhodium, atom

3,664

0

4

[Rh]

3.1.0

[Rh]

2024.03.5

[Rh]

20240905

[ "MS=1.5", "OPEN(9,6)", "MECI", "ALLVECS", "PM7" ]

Rhodium, atom H=133.0 HR=CRC

[ 1 ]

[ 45 ]

[ "Rh" ]

[ 0, 0, 0 ]

[]

556.472

null

CRC

kJ/mol

null

556.472

kJ/mol

MOPAC_3665/PM7_reference

Rhodium, cation

3,665

1

[Rh+]

3.1.0

[Rh]

2024.03.5

[Rh]

20240905

[ "OPEN(8,6)", "MECI", "ALLVECS", "CHARGE=1", "PM7" ]

Rhodium, cation H=300.7 HR=NIST

[ 1 ]

[ 45 ]

[ "Rh" ]

[ 0, 0, 0 ]

[]

1,258.1288

null

NIST

kJ/mol

null

1,332.754624

kJ/mol

MOPAC_3666/PM7_reference

Ru(Acac)2.2H2O

3,666

0

1

C[C]1C=C(C)O[Ru]2(O1)O[C](C)C=C(O2)C.O.O

3.1.0

CC1=C[C-](C)O[Ru]2(O1)OC(C)=C[C-](C)O2.O.O

2024.03.5

CC1=C[C](C)O[Ru]2(O1)OC(=C[C](C)O2)C.O.O

20240905

[ "UHF", "PM7" ]

Ru(Acac)2.2H2O I=3.646 IR=PW91D H=-267.9 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 ]

[ 44, 8, 8, 8, 8, 8, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.211199998855591, 0, 0, 0.6072999835014343, 0, -2.065500020980835, -1.8101999759674072, 0.00039999998989515007, -1.1639000177383423, -1.6129000186920166, 0.031300000846385956, 1.4470000267028809, -0.1316000074148178, 3.2507998943328857, 0.007400000002235174, 0.88919997215271, -0.3118000030517578, 2.079200029373169, 3.142400026321411, 0.06430000066757202, -0.8398000001907349, 2.9223999977111816, 0.06459999829530716, -2.2165000438690186, 1.6288000345230103, 0.028599999845027924, -2.7734999656677246, 4.532800197601318, 0.1404999941587448, -0.27630001306533813, 1.4214999675750732, 0.03689999878406525, -4.258900165557861, 3.770400047302246, 0.10429999977350235, -2.885699987411499, 5.172699928283691, -0.6547999978065491, -0.6815000176429749, 5.000500202178955, 1.1026999950408936, -0.5354999899864197, 4.541500091552734, 0.055399999022483826, 0.8181999921798706, 1.7589000463485718, 0.9900000095367432, -4.692699909210205, 0.35760000348091125, -0.08479999750852585, -4.517300128936768, 1.9818999767303467, -0.7710000276565552, -4.7469000816345215, 1.8464000225067139, -0.14890000224113464, 2.0462000370025635, 0.7332000136375427, -1.2151000499725342, 1.631500005722046, -3.0441999435424805, 0.026900000870227814, -0.9939000010490417, -3.626800060272217, 0.05090000107884407, 0.2838999927043915, -2.8631999492645264, 0.0551999993622303, 1.4569000005722046, 0.03819999843835831, 2.3238000869750977, -0.3441999852657318, -0.498199999332428, 3.0076000690460205, 0.8592000007629395, -3.5144999027252197, 0.0917000025510788, 2.809499979019165, -4.1722002029418945, -0.7753000259399414, 2.9553000926971436, -2.767699956893921, 0.08720000088214874, 3.618000030517578, -4.126399993896484, 0.9970999956130981, 2.9261999130249023, -4.704400062561035, 0.07090000063180923, 0.36160001158714294, -3.88919997215271, 0.0364999994635582, -2.234499931335449, -4.485000133514404, 0.9585000276565552, -2.2941999435424805, -4.583700180053711, -0.8137000203132629, -2.2481000423431396, -3.2699999809265137, -0.018799999728798866, -3.1433000564575195 ]

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

-1,120.8936

null

PW91D

kJ/mol

3.646

null

PW91D

eV

null

-1,174.879752

kJ/mol

MOPAC_3667/PM7_reference

Ru(C4H4N2COO)2(H2O)2

3,667

0

1

O=C1O[Ru]2(N3[C]1C=NC=C3)OC(=O)[C]1N2C=CN=C1.O.O

3.1.0

O.O.O=C1O[Ru]2(OC(=O)[C-]3C=NC=CN32)N2C=CN=C[C-]12

2024.03.5

C1=CN2[C](C=N1)C(=O)O[Ru]23N4C=CN=C[C]4C(=O)O3.O.O

20240905

[ "PM7" ]

Ru(C4H4N2COO)2(H2O)2 I=4.949 IR=PW91D D=0.121 DR=PW91D H=-176 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 ]

[ 44, 8, 7, 8, 7, 8, 8, 6, 6, 7, 6, 6, 6, 7, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2267000675201416, 0, 0, 0.885699987411499, 0, -2.1303999423980713, 1.1134999990463257, 1.5003999471664429, 1.5069999694824219, -0.8920000195503235, 0.0006000000284984708, 2.125200033187866, -1.1123000383377075, -1.5077999830245972, -1.503999948501587, -4.229300022125244, -0.1347000002861023, 0.9710000157356262, 2.2332000732421875, 0.009499999694526196, -2.2948999404907227, 2.829699993133545, 0.0026000000070780516, -3.562999963760376, 2.0720999240875244, -0.003599999938160181, -4.676799774169922, 0.7354000210762024, 0.01209999993443489, -4.525199890136719, 0.13040000200271606, 0.021800000220537186, -3.252500057220459, 3.021399974822998, 0.061000000685453415, -1.0006999969482422, -2.0806000232696533, 0.07419999688863754, 4.6691999435424805, -2.239799976348877, 0.01730000041425228, 2.287400007247925, -0.13830000162124634, -0.01510000042617321, 3.248699903488159, -2.8368000984191895, 0.05909999832510948, 3.554500102996826, -0.7440999746322632, 0.030500000342726707, 4.520100116729736, -3.025899887084961, -0.03920000046491623, 0.9919999837875366, -2.2281999588012695, 0.004800000227987766, -0.0071000000461936, 4.223100185394287, 0.1770000010728836, -0.9799000024795532, 3.9235000610351562, 0.004100000020116568, -3.688199996948242, 0.1371999979019165, 0.01600000075995922, -5.444699764251709, -0.9602000117301941, 0.0568000003695488, -3.115999937057495, -2.0727999210357666, -1.4845000505447388, -1.3224999904632568, -0.6665999889373779, -1.9121999740600586, -0.6589999794960022, 2.0727999210357666, 1.4908000230789185, 1.3164000511169434, 0.6561999917030334, 1.9218000173568726, 0.6779000163078308, 0.9516000151634216, -0.07400000095367432, 3.1131999492645264, -3.9307000637054443, 0.07989999651908875, 3.678999900817871, -0.1476999968290329, 0.03460000082850456, 5.440800189971924 ]

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

-736.384

null

PW91D

kJ/mol

4.949

null

PW91D

eV

null

0.121

PW91D

D

-662.540584

kJ/mol

MOPAC_3668/PM7_reference

Ru(CO)3(C3H6)I

3,668

0

1

[O][C][Ru](CC=C)([C][O])[C][O].[I]

3.1.0

C=CC[Ru]([C-2][O-])([C-2][O-])[C-2][O-].I

2024.03.5

C=CC[Ru]([C][O])([C][O])[C][O].[I]

20240905

[ "GNORM=2", "PM7" ]

Ru(CO)3(C3H6)I D=5.331 DR=PW91D H=-91.8 HR=PW91D

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

[ 44, 6, 53, 6, 6, 6, 8, 8, 8, 6, 6, 1, 1, 1, 1, 1 ]

[ "Ru", "C", "I", "C", "C", "C", "O", "O", "O", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.5151000022888184, 0, 0, -2.7469000816345215, 0, -0.5080000162124634, -0.27469998598098755, -1.4681999683380127, 1.3071000576019287, -0.41110000014305115, 1.34660005569458, 1.3312000036239624, 0.2483000010251999, 1.3973000049591064, -1.4032000303268433, -0.3982999920845032, -2.3454999923706055, 2.0404000282287598, -0.5651999711990356, 2.168299913406372, 2.128700017929077, 0.4050999879837036, 2.1814000606536865, -2.228600025177002, 2.200900077819824, -0.7146000266075134, -1.0923999547958374, 0.8601999878883362, -1.305799961090088, -1.2010999917984009, 1.8360999822616577, 0.11860000342130661, 0.8766000270843506, 3.4665000438690186, 0.48669999837875366, 0.14790000021457672, 2.88700008392334, -0.8450000286102295, -1.930999994277954, 0.748199999332428, -2.3127999305725098, -0.8077999949455261, 0.3714999854564667, -1.2450000047683716, -2.175800085067749 ]

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

-384.0912

null

PW91D

kJ/mol

null

5.331

PW91D

D

-373.945

kJ/mol

MOPAC_3669/PM7_reference

Ru(CO)4(PEt3)

3,669

0

1

CC[P]([Ru]([C][O])([C][O])([C][O])[C][O])(CC)CC

3.1.0

CC[P+](CC)(CC)[Ru]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

CC[P](CC)(CC)[Ru]([C][O])([C][O])([C][O])[C][O]

20240905

[ "PULAY", "SHIFT=20", "PM7" ]

Ru(CO)4(PEt3) I=4.854 IR=PW91D D=6.045 DR=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 ]

[ 44, 15, 6, 6, 6, 6, 8, 8, 8, 8, 6, 6, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.241300106048584, 0, 0, -0.01360000018030405, 0, -1.559399962425232, -0.0142000000923872, -1.3524999618530273, 0.7773000001907349, -0.012900000438094139, 1.3497999906539917, 0.7821999788284302, -2.004499912261963, 0.0017000000225380063, -0.0005000000237487257, -0.02710000053048134, 0.003800000064074993, -2.737499952316284, -0.028599999845027924, -2.376199960708618, 1.3600000143051147, -0.025800000876188278, 2.3673999309539795, 1.375599980354309, -3.152600049972534, 0.0017999999690800905, -0.005900000222027302, 3.173099994659424, 1.5120999813079834, -0.7677000164985657, 3.1693999767303467, -1.4253000020980835, -0.9243000149726868, 3.16759991645813, -0.09229999780654907, 1.698099970817566, 4.263400077819824, 1.4153000116348267, -0.5318999886512756, 2.82450008392334, 2.4314000606536865, -0.22419999539852142, 3.009999990463257, 1.7388999462127686, -2.2767999172210693, 4.261899948120117, -1.180799961090088, -0.9485999941825867, 2.8294999599456787, -1.4086999893188477, -1.9944000244140625, 2.9916000366210938, -2.8457999229431152, -0.37139999866485596, 4.259399890899658, -0.24009999632835388, 1.4997999668121338, 2.821700096130371, -1.0255000591278076, 2.218100070953369, 2.993299961090088, 1.097599983215332, 2.6517999172210693, 3.498300075531006, 2.684999942779541, -2.5587000846862793, 1.961899995803833, 1.8284000158309937, -2.6034998893737793, 3.474900007247925, 0.9539999961853027, -2.8886001110076904, 3.490600109100342, -3.5634000301361084, -1.0413000583648682, 1.940999984741211, -3.1700000762939453, -0.30559998750686646, 3.4367001056671143, -2.9874000549316406, 0.6227999925613403, 3.48009991645813, 0.8700000047683716, 3.6129000186920166, 1.9428999423980713, 1.3279000520706177, 2.8901000022888184, 3.4528000354766846, 2.023900032043457, 2.2811999320983887 ]

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

null

4.854

null

PW91D

eV

null

6.045

PW91D

D

-1,192.44

kJ/mol

MOPAC_3670/PM7_reference

Ru(CO)4i2

3,670

0

1

[O][C][Ru]([C][O])([C][O])([C][O])(I)I

3.1.0

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

2024.03.5

[C]([O])[Ru]([C][O])([C][O])([C][O])(I)I

20240905

[ "PULAY", "PM7" ]

Ru(CO)4i2 H=-146.1 HR=PW91D

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

[ 44, 6, 6, 6, 6, 8, 8, 8, 8, 53, 53 ]

[ "Ru", "C", "C", "C", "C", "O", "O", "O", "O", "I", "I" ]

[ 0, 0, 0, 2.0234999656677246, 0, 0, 0, 0, -2.0234999656677246, -2.0234999656677246, -0.00009999999747378752, 0, -0.00019999999494757503, -0.000699999975040555, 2.0234999656677246, 3.168600082397461, -0.00009999999747378752, 0, 0.00019999999494757503, 0, -3.168800115585327, -3.1684000492095947, -0.00009999999747378752, 0, -0.0003000000142492354, -0.00139999995008111, 3.1684000492095947, -0.00019999999494757503, -2.8877999782562256, -0.002199999988079071, 0.00019999999494757503, 2.887700080871582, 0.003000000026077032 ]

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

-611.2824

null

PW91D

kJ/mol

null

-584.44204

kJ/mol

MOPAC_3671/PM7_reference

Ru(II)(H2O)6

3,671

2

5

O.O.O.O.O.O.[Ru+2]

3.1.0

O.O.O.O.O.O.[Ru]

2024.03.5

O.O.O.O.O.O.[Ru]

20240905

[ "SYMMETRY", "UHF", "CHARGE=2", "QUINTET", "RELSCF=50", "PULAY", "PM7" ]

Ru(II)(H2O)6 H=95.5 HR=PW91D

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

[ 44, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ru", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.491300106048584, 0, 0, 0, 0, -2.491300106048584, 0, -2.491300106048584, 0, 0, 0, 2.491300106048584, 0, 2.491300106048584, 0, -2.491300106048584, 0, 0, 3.085099935531616, 0, -0.7735999822616577, 3.085099935531616, 0, 0.7735999822616577, -3.085099935531616, 0, -0.7735999822616577, -3.085099935531616, 0, 0.7735999822616577, 0.7735999822616577, -3.085099935531616, 0, -0.7735999822616577, -3.085099935531616, 0, -0.7735999822616577, 3.085099935531616, 0, 0.7735999822616577, 3.085099935531616, 0, 0, -0.7735999822616577, -3.085099935531616, 0, 0.7735999822616577, -3.085099935531616, 0, 0.7735999822616577, 3.085099935531616, 0, -0.7735999822616577, 3.085099935531616 ]

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

399.572

null

PW91D

kJ/mol

null

640.796336

kJ/mol

MOPAC_3672/PM7_reference

Ru(II)(NH3)6

3,672

2

1

[NH3][Ru+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Ru]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Ru]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

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

Ru(II)(NH3)6 H=264.2 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 ]

[ 44, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Ru", "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, 2.3842999935150146, 0, 0, 0.009100000374019146, 0, -2.383500099182129, -2.384700059890747, -0.0010000000474974513, -0.00039999998989515007, -0.015599999576807022, 0.0010999999940395355, 2.3850998878479004, 0.013000000268220901, -2.3842999935150146, 0.013299999758601189, 0.3449999988079071, -2.727099895477295, 0.895799994468689, 0.6147000193595886, -2.7385001182556152, -0.7071999907493591, 0.9056000113487244, 0.1509000062942505, 2.7528998851776123, -0.3589000105857849, -0.8715999722480774, 2.741300106048584, -2.748500108718872, 0.9190000295639038, -0.1664000004529953, -2.73009991645813, -0.6092000007629395, -0.7199000120162964, -0.7106999754905701, 0.6074000000953674, -2.7295000553131104, -0.1589999943971634, -0.9222999811172485, -2.7404000759124756, 2.740600109100342, 0.8712000250816345, -0.34700000286102295, 2.731800079345703, -0.7382000088691711, -0.5839999914169312, -0.010999999940395355, 2.384500026702881, -0.0052999998442828655, -0.9435999989509583, 2.746000051498413, -0.07989999651908875, 0.5238000154495239, 2.734299898147583, -0.7788000106811523, 2.7416999340057373, -0.1388999968767166, 0.9269999861717224, 0.8903999924659729, 0.3203999996185303, -2.739799976348877, -2.736799955368042, -0.32420000433921814, 0.8816999793052673, -0.6116999983787537, 0.7347999811172485, 2.722100019454956, -0.909500002861023, -2.74780011177063, -0.13930000364780426, 0.39559999108314514, 2.7342000007629395, 0.8428999781608582 ]

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

1,105.4128

null

PW91D

kJ/mol

null

1,263.187256

kJ/mol

MOPAC_3673/PM7_reference

Ru(III)(CN)6 2T2g

3,673

-3

2

N#C[Ru-3](C#N)(C#N)(C#N)(C#N)C#N

3.1.0

N#C[Ru](C#N)(C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[Ru](C#N)(C#N)(C#N)(C#N)C#N

20240905

[ "OPEN(11,6)", "ALLVECS", "MECI", "SHIFT=30", "SYMMETRY", "CHARGE=-3", "PM7" ]

Ru(III)(CN)6 2T2g ROOT=1,2,T2G H=0 HR=GS

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

[ 44, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]

[ "Ru", "C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N" ]

[ 0, 0, 0, 1.9112999439239502, 0, 0, 0, 0, -1.9112999439239502, 0, 0, 1.9112999439239502, -1.9112999439239502, 0, 0, 0, -1.9112999439239502, 0, 0, 1.9112999439239502, 0, 3.09089994430542, 0, 0, 0, 0, 3.09089994430542, -3.09089994430542, 0, 0, 0, -3.09089994430542, 0, 0, 3.09089994430542, 0, 0, 0, -3.09089994430542 ]

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

0

null

GS

kJ/mol

null

926.099112

kJ/mol

MOPAC_3674/PM7_reference

Ru(III)F6 2T2g

3,674

-3

2

F[Ru-3](F)(F)(F)(F)F

3.1.0

F[Ru](F)(F)(F)(F)F

2024.03.5

F[Ru](F)(F)(F)(F)F

20240905

[ "ALLVECS", "MECI", "SHIFT=30", "SYMMETRY", "CHARGE=-3", "OPEN(5,6)", "PM7" ]

Ru(III)F6 2T2g ROOT=1,2,T2G H=0 HR=GS

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

[ 44, 9, 9, 9, 9, 9, 9 ]

[ "Ru", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.3066999912261963, 0, 0, 0, 0, -2.3066999912261963, 0, 0, 2.3066999912261963, -2.3066999912261963, 0, 0, 0, -2.3066999912261963, 0, 0, 2.3066999912261963, 0 ]

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

0

null

GS

kJ/mol

null

-391.358808

kJ/mol

MOPAC_3675/PM7_reference

Ru2(CO)8 dianion

3,675

-2

1

[O][C][Ru]12([C][O])C(=O)[Ru-2](C1=O)(C2=O)([C][O])([C][O])[C][O]

3.1.0

O=C1[Ru]2([C-2][O-])([C-2][O-])C(=O)[Ru]1([C-2][O-])([C-2][O-])([C-2][O-])C2=O

2024.03.5

[C]([O])[Ru]12([C][O])C(=O)[Ru]([C][O])([C][O])([C][O])(C1=O)C2=O

20240905

[ "CHARGE=-2", "PULAY", "SHIFT=80", "UHF", "PM7" ]

Ru2(CO)8 dianion H=-289.3 HR=PW91D

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

[ 44, 44, 6, 6, 6, 8, 8, 8, 6, 6, 8, 8, 6, 6, 6, 8, 8, 8 ]

[ "Ru", "Ru", "C", "C", "C", "O", "O", "O", "C", "C", "O", "O", "C", "C", "C", "O", "O", "O" ]

[ 0, 0, 0, 2.610599994659424, 0, 0, -0.9438999891281128, 0, -2.0167999267578125, 1.2740000486373901, 1.605299949645996, -0.4668000042438507, 1.7338999509811401, -0.7348999977111816, -1.3946000337600708, -1.659999966621399, 0.03009999915957451, -2.9212000370025635, 1.2716000080108643, 2.72760009765625, -0.8022000193595886, 1.5625, -1.3106000423431396, -2.404099941253662, -1.1073999404907227, 0.7964000105857849, 0.3833000063896179, -0.3978999853134155, -1.3467999696731567, 0.1899999976158142, -2.08270001411438, 1.3545000553131104, 0.7993999719619751, -0.8669999837875366, -2.4233999252319336, 0.40639999508857727, 3.1596999168395996, -1.1792000532150269, 0.6154999732971191, 3.75, 0.6822999715805054, -0.557200014591217, 1.06659996509552, 0.16760000586509705, 1.6486999988555908, 3.6019999980926514, -2.1745998859405518, 1.097499966621399, 4.7571001052856445, 1.0942000150680542, -1.0501999855041504, 1.2325999736785889, 0.2587999999523163, 2.8013999462127686 ]

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

-1,210.4312

null

PW91D

kJ/mol

null

-1,546.054944

kJ/mol

MOPAC_3676/PM7_reference

Rubidium bromide, cation

3,676

1

2

Br[Rb+]

3.1.0

Br[Rb]

2024.03.5

Br[Rb]

20240905

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

Rubidium bromide, cation H=140.8 HR=WEPS1982

[ 1, 2 ]

[ 37, 35 ]

[ "Rb", "Br" ]

[ 0, 0, 0, 3.630000114440918, 0, 0 ]

[ 1, 2, 1 ]

589.1072

null

WEPS1982

kJ/mol

null

550.974224

kJ/mol

MOPAC_3677/PM7_reference

Rubidium bromide

3,677

0

1

Br[Rb]

3.1.0

Br[Rb]

2024.03.5

Br[Rb]

20240905

[ "PM7" ]

Rubidium bromide H=-43.7 HR=WEPS1982 D=10.86 DR=NIST I=7.935 IR=LLNBS82

[ 1, 2 ]

[ 37, 35 ]

[ "Rb", "Br" ]

[ 0, 0, 0, 3.311000108718872, 0, 0 ]

[ 1, 2, 1 ]

-182.8408

null

WEPS1982

kJ/mol

7.935

null

LLNBS82

eV

null

10.86

NIST

D

-188.167032

kJ/mol

MOPAC_3678/PM7_reference

Rubidium chloride, cation

3,678

1

2

Cl[Rb+]

3.1.0

Cl[Rb]

2024.03.5

Cl[Rb]

20240905

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

Rubidium chloride, cation H=142.8 HR=WEPS1982

[ 1, 2 ]

[ 37, 17 ]

[ "Rb", "Cl" ]

[ 0, 0, 0, 3.5560998916625977, 0, 0 ]

[ 1, 2, 1 ]

597.4752

null

WEPS1982

kJ/mol

null

587.973336

kJ/mol

MOPAC_3679/PM7_reference

Rubidium chloride

3,679

0

1

Cl[Rb]

3.1.0

Cl[Rb]

2024.03.5

Cl[Rb]

20240905

[ "GEO-OK", "PM7" ]

Rubidium chloride H=-54.7 HR=WEPS1982 D=10.48 DR=NIST I=8.50 IR=LLNBS82

[ 1, 2 ]

[ 37, 17 ]

[ "Rb", "Cl" ]

[ 0, 0, 0, 2.831399917602539, 0, 0 ]

[ 1, 2, 1 ]

-228.8648

null

WEPS1982

kJ/mol

8.5

null

LLNBS82

eV

null

10.48

NIST

D

-220.446592

kJ/mol

MOPAC_3680/PM7_reference

Rubidium fluoride

3,680

0

1

F[Rb]

3.1.0

F[Rb]

2024.03.5

F[Rb]

20240905

[ "GEO-OK", "PM7" ]

Rubidium fluoride H=-79.2 HR=WEPS1982 D=8.51 DR=NIST

[ 1, 2 ]

[ 37, 9 ]

[ "Rb", "F" ]

[ 0, 0, 0, 1.882200002670288, 0, 0 ]

[ 1, 2, 1 ]

-331.3728

null

WEPS1982

kJ/mol

null

8.51

NIST

D

-391.563824

kJ/mol

MOPAC_3681/PM7_reference

Rubidium iodide

3,681

0

1

[Rb]I

3.1.0

[Rb]I

2024.03.5

[Rb]I

20240905

[ "GEO-OK", "PM7" ]

Rubidium iodide H=-32.1 HR=WEPS1982 D=11.48 DR=NIST I=7.3 IR=LLNBS82

[ 1, 2 ]

[ 37, 53 ]

[ "Rb", "I" ]

[ 0, 0, 0, 2.866300106048584, 0, 0 ]

[ 1, 2, 1 ]

-134.3064

null

WEPS1982

kJ/mol

7.3

null

LLNBS82

eV

null

11.48

NIST

D

-230.521664

kJ/mol

MOPAC_3682/PM7_reference

Rubidium, atom

3,682

0

2

[Rb]

3.1.0

[RbH]

2024.03.5

[Rb]

20240905

[ "MECI", "OPEN(1,4)", "PM7" ]

Rubidium, atom H=19.6 HR=CRC

[ 1 ]

[ 37 ]

[ "Rb" ]

[ 0, 0, 0 ]

[]

82.0064

null

CRC

kJ/mol

null

82.0064

kJ/mol

MOPAC_3683/PM7_reference

Rubidium, cation

3,683

1

[Rb+]

3.1.0

[RbH]

2024.03.5

[Rb]

20240905

[ "CHARGE=1", "PM7" ]

Rubidium, cation HR=MOORE H=115.9

[ 1 ]

[ 37 ]

[ "Rb" ]

[ 0, 0, 0 ]

[]

484.9256

null

MOORE

kJ/mol

null

479.620288

kJ/mol

MOPAC_3684/PM7_reference

Rubidium, dimer

3,684

0

1

[Rb][Rb]

3.1.0

[Rb][Rb]

2024.03.5

[Rb][Rb]

20240905

[ "RELSCF=0.1", "GEO-OK", "OPEN(2,8)", "PM7" ]

Rubidium, dimer H=27.1 HR=JANAF86

[ 1, 2 ]

[ 37, 37 ]

[ "Rb", "Rb" ]

[ 0, 0, 0, 3.5773000717163086, 0, 0 ]

[ 1, 2, 1 ]

113.3864

null

JANAF86

kJ/mol

null

14.493376

kJ/mol

MOPAC_3685/PM7_reference

Ruthenium pentacarbonyl

3,685

0

1

[O][C][Ru]([C][O])([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Ru]([C][O])([C][O])([C][O])[C][O]

20240905

[ "SHIFT=20", "PM7" ]

Ruthenium pentacarbonyl H=-155.2 HR=PW91D

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

[ 44, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8 ]

[ "Ru", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.9665000438690186, 0, 0, -1.9642000198364258, 0, -0.002899999963119626, 0.0024999999441206455, -0.44350001215934753, -1.5194000005722046, 0.000699999975040555, -1.0978000164031982, 1.1404999494552612, -0.00039999998989515007, 1.5318000316619873, 0.38089999556541443, 3.1149001121520996, -0.003700000001117587, 0, -3.1126999855041504, -0.003800000064074993, -0.004600000102072954, 0.004699999932199717, -0.7714999914169312, -2.6435999870300293, 0.0008999999845400453, -1.9098999500274658, 1.9842000007629395, -0.000699999975040555, 2.6675000190734863, 0.6672000288963318 ]

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

-649.3568

null

PW91D

kJ/mol

null

-631.654296

kJ/mol

MOPAC_3686/PM7_reference

Ruthenium(I) bromide

3,686

0

2

Br[Ru]

3.1.0

Br[Ru]

2024.03.5

Br[Ru]

20240905

[ "PULAY", "PM7" ]

Ruthenium(I) bromide D=4.176 DR=PW91D H=106.5 HR=PW91D

[ 1, 2 ]

[ 44, 35 ]

[ "Ru", "Br" ]

[ 0, 0, 0, 2.4630000591278076, 0, 0 ]

[ 1, 2, 1 ]

445.596

null

PW91D

kJ/mol

null

4.176

PW91D

D

503.138552

kJ/mol

MOPAC_3687/PM7_reference

Ruthenium(I) chloride

3,687

0

2

Cl[Ru]

3.1.0

Cl[Ru]

2024.03.5

Cl[Ru]

20240905

[ "FIELD=(0.0,0.1,0)", "UHF", "PM7" ]

Ruthenium(I) chloride D=4.392 DR=PW91D H=98.2 HR=PW91D

[ 1, 2 ]

[ 44, 17 ]

[ "Ru", "Cl" ]

[ 0, 0, 0, 1.7436000108718872, 0, 0 ]

[ 1, 2, 1 ]

410.8688

null

PW91D

kJ/mol

null

4.392

PW91D

D

410.082208

kJ/mol

MOPAC_3688/PM7_reference

Ruthenium(I) fluoride

3,688

0

2

F[Ru]

3.1.0

F[Ru]

2024.03.5

F[Ru]

20240905

[ "UHF", "RELSCF=50", "FIELD=(0.1,0.1,0.0)", "PM7" ]

Ruthenium(I) fluoride D=4.143 DR=PW91D H=70.9 HR=PW91D

[ 1, 2 ]

[ 44, 9 ]

[ "Ru", "F" ]

[ 0, 0, 0, 1.9528000354766846, 0, 0 ]

[ 1, 2, 1 ]

296.6456

null

PW91D

kJ/mol

null

4.143

PW91D

D

382.216768

kJ/mol

MOPAC_3689/PM7_reference

Ruthenium(I) iodide

3,689

0

2

[Ru]I

3.1.0

[Ru]I

2024.03.5

[Ru]I

20240905

[ "UHF", "FIELD=(0.1,0.2,0.0)", "PM7" ]

Ruthenium(I) iodide D=4.138 DR=PW91D H=114.7 HR=PW91D

[ 1, 2 ]

[ 44, 53 ]

[ "Ru", "I" ]

[ 0, 0, 0, 2.5404000282287598, 0, 0 ]

[ 1, 2, 1 ]

479.9048

null

PW91D

kJ/mol

null

4.138

PW91D

D

422.056816

kJ/mol

MOPAC_3690/PM7_reference

Ruthenium(III) trichloride

3,690

0

2

Cl[Ru](Cl)Cl

3.1.0

Cl[Ru](Cl)Cl

2024.03.5

Cl[Ru](Cl)Cl

20240905

[ "PM7" ]

Ruthenium(III) trichloride H=-3.8 HR=PW91D

[ 1, 2, 3, 4 ]

[ 44, 17, 17, 17 ]

[ "Ru", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.9829000234603882, 0, 0, -0.2994000017642975, 0, -1.9467999935150146, -0.29919999837875366, 0.04149999842047691, 1.9463000297546387 ]

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

-15.8992

null

PW91D

kJ/mol

null

-37.547216

kJ/mol

MOPAC_3691/PM7_reference

Ruthenium(III) trifluoride

3,691

0

6

F[Ru](F)F

3.1.0

F[Ru](F)F

2024.03.5

F[Ru](F)F

20240905

[ "UHF", "SEXTET", "RELSCF=10", "PM7" ]

Ruthenium(III) trifluoride D=2.015 DR=PW91D H=-91.7 HR=PW91D

[ 1, 2, 3, 4 ]

[ 44, 9, 9, 9 ]

[ "Ru", "F", "F", "F" ]

[ 0, 0, 0, 1.875599980354309, 0, 0, -1.5260000228881836, 0, -0.9805999994277954, 0.7542999982833862, 0, 1.7151999473571777 ]

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

-383.6728

null

PW91D

kJ/mol

null

2.015

PW91D

D

-401.32928

kJ/mol

MOPAC_3692/PM7_reference

Ruthenium(IV) oxide dibromide

3,692

0

1

Br[Ru](=O)Br

3.1.0

O=[Ru](Br)Br

2024.03.5

O=[Ru](Br)Br

20240905

[ "PM7" ]

Ruthenium(IV) oxide dibromide D=0.101 DR=PW91D H=1.1 HR=PW91D

[ 1, 2, 3, 4 ]

[ 44, 8, 35, 35 ]

[ "Ru", "O", "Br", "Br" ]

[ 0, 0, 0, 1.6160000562667847, 0, 0, -1.8210999965667725, 0, -1.8073999881744385, -1.8170000314712524, 0, 1.8116999864578247 ]

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

4.6024

null

PW91D

kJ/mol

null

0.101

PW91D

D

80.190544

kJ/mol

MOPAC_3693/PM7_reference

Ruthenium(IV) oxide dichloride

3,693

0

1

Cl[Ru](=O)Cl

3.1.0

O=[Ru](Cl)Cl

2024.03.5

O=[Ru](Cl)Cl

20240905

[ "PM7" ]

Ruthenium(IV) oxide dichloride D=0.783 DR=PW91D H=-11.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 44, 8, 17, 17 ]

[ "Ru", "O", "Cl", "Cl" ]

[ 0, 0, 0, 1.6295000314712524, 0, 0, -1.5426000356674194, 0, -1.5211000442504883, -1.5388000011444092, 0, 1.5261000394821167 ]

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

-46.024

null

PW91D

kJ/mol

null

0.783

PW91D

D

-18.363576

kJ/mol

MOPAC_3694/PM7_reference

Ruthenium(IV) oxide difluoride

3,694

0

1

F[Ru](=O)F

3.1.0

O=[Ru](F)F

2024.03.5

O=[Ru](F)F

20240905

[ "PM7" ]

Ruthenium(IV) oxide difluoride D=1.89 DR=PW91D H=-69.2 HR=PW91D

[ 1, 2, 3, 4 ]

[ 44, 8, 9, 9 ]

[ "Ru", "O", "F", "F" ]

[ 0, 0, 0, 1.649899959564209, 0, 0, -1.5162999629974365, 0, -1.1792000532150269, -1.4881999492645264, 0, 1.2204999923706055 ]

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

-289.5328

null

PW91D

kJ/mol

null

1.89

PW91D

D

-293.992944

kJ/mol

MOPAC_3695/PM7_reference

Ruthenium(IV) oxide diiodide

3,695

0

1

I[Ru](=O)I

3.1.0

O=[Ru](I)I

2024.03.5

O=[Ru](I)I

20240905

[ "UHF", "PM7" ]

Ruthenium(IV) oxide diiodide H=23.7 HR=PW91D

[ 1, 2, 3, 4 ]

[ 44, 8, 53, 53 ]

[ "Ru", "O", "I", "I" ]

[ 0, 0, 0, 1.5816999673843384, 0, 0, -1.618899941444397, 0, -2.044100046157837, -1.5715999603271484, 0.00009999999747378752, 2.0806000232696533 ]

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

99.1608

null

PW91D

kJ/mol

null

5.987304

kJ/mol

MOPAC_3696/PM7_reference

Ruthenium, atom

3,696

0

3

[Ru]

3.1.0

[Ru]

2024.03.5

[Ru]

20240905

[ "MS=1", "OPEN(8,6)", "MECI", "ALLVECS", "PM7" ]

Ruthenium, atom H=155.5 HR=CRC

[ 1 ]

[ 44 ]

[ "Ru" ]

[ 0, 0, 0 ]

[]

650.612

null

CRC

kJ/mol

null

642.168688

kJ/mol

MOPAC_3697/PM7_reference

Ruthenium, dimer

3,697

0

1

[Ru]#[Ru]

3.1.0

[Ru]#[Ru]

2024.03.5

[Ru]#[Ru]

20240905

[ "GEO-OK", "UHF", "PM7" ]

Ruthenium, dimer H=247.3 HR=PW91D HWT=2

[ 1, 2 ]

[ 44, 44 ]

[ "Ru", "Ru" ]

[ 0, 0, 0, 2.503499984741211, 0, 0 ]

[ 1, 2, 3 ]

1,034.7032

null

PW91D

kJ/mol

null

1,018.038328

kJ/mol

MOPAC_3698/PM7_reference

Ruthenocene

3,698

0

1

C1=CC(C=C1)[Ru]C1C=CC=C1

3.1.0

C1=CC([Ru]C2C=CC=C2)C=C1

2024.03.5

C1=CC(C=C1)[Ru]C2C=CC=C2

20240905

[ "PM7" ]

Ruthenocene I=4.523 IR=PW91D H=58 HR=DUMMY

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

[ 44, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2218000888824463, 0, 0, 1.7578999996185303, 0, 1.3595000505447388, 1.006700038909912, -1.2058000564575195, 1.5720000267028809, 1.0078999996185303, -1.9515999555587769, 0.34439998865127563, 1.7583999633789062, -1.2060999870300293, -0.6269999742507935, 2.907599925994873, 0.7095999717712402, -0.42879998683929443, 2.0406999588012695, 0.7063999772071838, 2.1201000213623047, 0.6306999921798706, -1.5532000064849854, 2.518399953842163, 0.6324999928474426, -2.9518001079559326, 0.2168000042438507, 2.0401999950408936, -1.5542000532150269, -1.605299949645996, -0.8762000203132629, 1.7451000213623047, -1.059000015258789, -1.3410999774932861, 0.5400000214576721, -1.687600016593933, -2.0936999320983887, -0.20469999313354492, -0.7168999910354614, -2.094899892807007, 0.5410000085830688, 0.5105999708175659, -1.3427000045776367, 1.7460999488830566, 0.2994000017642975, -0.38510000705718994, 2.5627999305725098, -1.5570000410079956, -1.2608000040054321, 0.30570000410079956, -2.734600067138672, -2.6696999073028564, -1.0917999744415283, -0.9146000146865845, -2.6723999977111816, 0.3061999976634979, 1.3875999450683594, -1.261299967765808, 2.566200017929077, 0.9911999702453613 ]

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

242.672

null

DUMMY

kJ/mol

4.523

null

PW91D

eV

null

271.629464

kJ/mol

MOPAC_3699/PM7_reference

S(OH)2

3,699

0

1

OSO

3.1.0

OSO

2024.03.5

OSO

20240905

[ "PM7" ]

S(OH)2 H=-67.0 HR=WHSMC03

[ 1, 2, 3, 4, 5 ]

[ 16, 8, 8, 1, 1 ]

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

[ 0, 0, 0, 1.6907999515533447, 0, 0, -0.16050000488758087, 0, -1.6832000017166138, 2.013400077819824, 0, 0.9174000024795532, -1.1045000553131104, 0, -1.9170000553131104 ]

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

-280.328

null

WHSMC03

kJ/mol

null

-251.93956

kJ/mol

MOPAC_3700/PM7_reference

S-B-B-S

3,700

0

1

[S]#[B][B]#[S]

3.1.0

null

2024.03.5

B(#[S])B#[S]

20240905

[ "UHF", "FIELD=(0.1,0.1,0.1)", "PM7" ]

S-B-B-S H=36.1 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 16, 5, 5, 16 ]

[ "S", "B", "B", "S" ]

[ 0, 0, 0, 1.5707999467849731, 0, 0, 3.085099935531616, 0, 0, 4.666299819946289, 0, 0 ]

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

151.0424

null

WEPS1982

kJ/mol

null

164.749184

kJ/mol