molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_3701/PM7_reference

S-Ethyl trifluorothioacetic acid

3,701

0

1

CCSC(=O)C(F)(F)F

3.1.0

CCSC(=O)C(F)(F)F

2024.03.5

CCSC(=O)C(F)(F)F

20240905

[ "PM7" ]

S-Ethyl trifluorothioacetic acid H=-194.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.551900029182434, 0, 0, 2.2987000942230225, 0, 1.6095000505447388, 4.084199905395508, 0.01899999938905239, 1.1713000535964966, 4.89739990234375, 0.019300000742077827, 2.451200008392334, -0.4916999936103821, -0.18619999289512634, -1.2193000316619873, -0.520799994468689, 1.145900011062622, 0.42649999260902405, -0.5468999743461609, -0.9495999813079834, 0.7512000203132629, 2.1321001052856445, 0.0066999997943639755, -1.044100046157837, 4.309700012207031, 0.9101999998092651, 0.552299976348877, 4.326399803161621, -0.8604999780654907, 0.5418000221252441, 5.974599838256836, 0.033900000154972076, 2.2223000526428223, 4.7256999015808105, -0.8741999864578247, 3.0683000087738037, 4.704599857330322, 0.8992999792098999, 3.081199884414673 ]

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

-815.4616

null

NIST

kJ/mol

null

-819.407112

kJ/mol

MOPAC_3702/PM7_reference

S-Ethylthioacetate

3,702

0

1

CCSC(=O)C

3.1.0

CCSC(C)=O

2024.03.5

CCSC(=O)C

20240905

[ "PM7" ]

S-Ethylthioacetate H=-54.5 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.8144999742507935, 0, 0, -0.3635999858379364, 0, -1.8044999837875366, -1.8655999898910522, 0.0013000000035390258, -2.0160000324249268, 2.42930006980896, 0.0017999999690800905, -1.0286999940872192, 2.429800033569336, -0.0032999999821186066, 1.3557000160217285, 0.10909999907016754, 0.8853999972343445, -2.272700071334839, 0.1088000014424324, -0.8851000070571899, -2.2730000019073486, -2.35479998588562, -0.883400022983551, -1.5857000350952148, -2.3531999588012695, 0.8881000280380249, -1.5880999565124512, -2.102299928665161, 0.00039999998989515007, -3.09060001373291, 2.1301000118255615, 0.8704000115394592, 1.9557000398635864, 2.1617000102996826, -0.9014000296592712, 1.934399962425232, 3.5311999320983887, 0.016499999910593033, 1.2857999801635742 ]

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

-228.028

null

WHSMC03

kJ/mol

null

-227.488264

kJ/mol

MOPAC_3703/PM7_reference

S2(CN)2

3,703

0

1

N#CSSC#N

3.1.0

N#CSSC#N

2024.03.5

C(#N)SSC#N

20240905

[ "SHIFT=2", "PM7" ]

S2(CN)2 H=82.3 HR=C&P1970 I=11.05 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.9914000034332275, 0, 0, 2.5113000869750977, 0, 1.6109999418258667, -0.5187000036239624, 1.6073999404907227, 0.11289999634027481, 2.9184999465942383, -0.005200000014156103, 2.693700075149536, -0.9240999817848206, 2.6882998943328857, 0.18379999697208405 ]

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

344.3432

null

C&P1970

kJ/mol

11.05

null

LLNBS82

eV

null

298.013768

kJ/mol

MOPAC_3704/PM7_reference

S8

3,704

0

1

S1SSSSSSS1

3.1.0

S1SSSSSSS1

2024.03.5

S1SSSSSSS1

20240905

[ "SYMMETRY", "PM7" ]

S8 I=9.04 H=24. HR=JANAF86 IR=RDSH1977

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

[ 16, 16, 16, 16, 16, 16, 16, 16 ]

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

[ 0, 0, 0, 2.001199960708618, 0, 0, 2.823699951171875, 0, 1.8243000507354736, 3.170799970626831, -1.8243000507354736, 2.5701000690460205, 1.6540000438690186, -2.579900026321411, 3.6345999240875244, 0.34709998965263367, -3.6486001014709473, 2.5601000785827637, -1.1694999933242798, -2.5799999237060547, 1.8099000453948975, -0.8222000002861023, -1.8243999481201172, -0.010300000198185444 ]

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

100.416

null

JANAF86

kJ/mol

9.04

null

RDSH1977

eV

null

54.253928

kJ/mol

MOPAC_3705/PM7_reference

Sb(III)Br3 (DEJYEW)

3,705

0

1

Br[Sb](Br)Br

3.1.0

Br[Sb](Br)Br

2024.03.5

Br[Sb](Br)Br

20240905

[ "PM7" ]

Sb(III)Br3 (DEJYEW) H=-45.2 HR=PW91D

[ 1, 2, 3, 4 ]

[ 51, 35, 35, 35 ]

[ "Sb", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.484600067138672, 0, 0, -0.4242999851703644, 0, -2.4482998847961426, -0.4244999885559082, 2.3980000019073486, 0.4934000074863434 ]

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

-189.1168

null

PW91D

kJ/mol

null

-162.092344

kJ/mol

MOPAC_3706/PM7_reference

Sb(III)Br5(2-) (CLPYSB)

3,706

-2

1

Br[Sb-2](Br)Br.[Br].[Br]

3.1.0

Br.Br.Br[Sb](Br)Br

2024.03.5

[Br].[Br].Br[Sb](Br)Br

20240905

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

Sb(III)Br5(2-) (CLPYSB) H=-142.7 HR=PW91D

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

[ 51, 35, 35, 35, 35, 35 ]

[ "Sb", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.737799882888794, 0, 0, 0.011099999770522118, 0, -2.73799991607666, 0.1632000058889389, -2.6059999465942383, -0.17900000512599945, 0.011900000274181366, -0.3756999969482422, 2.711699962615967, -2.715100049972534, -0.35409998893737793, -0.026000000536441803 ]

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

-597.0568

null

PW91D

kJ/mol

null

-626.554

kJ/mol

MOPAC_3707/PM7_reference

Sb(III)C2I (DOQWEL)

3,707

0

1

C[Sb](I)C

3.1.0

C[Sb](C)I

2024.03.5

C[Sb](C)I

20240905

[ "PM7" ]

Sb(III)C2I (DOQWEL) H=1.6 HR=PW91D

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

[ 51, 53, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Sb", "I", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.763700008392334, 0, 0, -0.21279999613761902, 0, -2.148200035095215, -0.21209999918937683, 2.1308000087738037, 0.27309998869895935, -1.2766000032424927, 0.11509999632835388, -2.4440999031066895, 0.14020000398159027, -0.9516000151634216, -2.59879994392395, -1.2764999866485596, 2.437999963760376, 0.1995999962091446, 0.34850001335144043, 2.726900100708008, -0.47600001096725464, 0.14380000531673431, 2.4593000411987305, 1.2723000049591064, 0.35040000081062317, 0.8158000111579895, -2.6459999084472656 ]

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

6.6944

null

PW91D

kJ/mol

null

9.443288

kJ/mol

MOPAC_3708/PM7_reference

Sb(III)C2I2(-) (ELECED)

3,708

-1

1

C[Sb-](I)C.[I]

3.1.0

C[Sb](C)I.I

2024.03.5

C[Sb](C)I.[I]

20240905

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

Sb(III)C2I2(-) (ELECED) H=-67.7 HR=PW91D

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

[ 51, 53, 6, 6, 1, 1, 53, 1, 1, 1, 1 ]

[ "Sb", "I", "C", "C", "H", "H", "I", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.0002999305725098, 0, 0, 0.026399999856948853, 0, -2.188499927520752, 0.03819999843835831, -2.175800085067749, 0.2304999977350235, -0.023499999195337296, 1.031999945640564, -2.580899953842163, -0.8330000042915344, -0.5551000237464905, -2.606800079345703, -2.998800039291382, -0.09520000219345093, -0.08980000019073486, -0.8580999970436096, -2.6512999534606934, -0.20759999752044678, 0.0731000006198883, -2.4560000896453857, 1.2991000413894653, 0.9236000180244446, -2.622299909591675, -0.25760000944137573, 0.9469000101089478, -0.46230000257492065, -2.58870005607605 ]

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

-283.2568

null

PW91D

kJ/mol

null

-311.724736

kJ/mol

MOPAC_3709/PM7_reference

Sb(III)C3 (AFUTAW)

3,709

0

1

C[Sb](C#N)C

3.1.0

C[Sb](C)C#N

2024.03.5

C[Sb](C)C#N

20240905

[ "PM7" ]

Sb(III)C3 (AFUTAW) H=52.4 HR=PW91D

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

[ 51, 6, 6, 6, 1, 1, 1, 1, 1, 1, 7 ]

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

[ 0, 0, 0, 2.1737000942230225, 0, 0, -0.10429999977350235, 0, -2.1510000228881836, -0.11330000311136246, -2.132499933242798, 0.26989999413490295, 0.5254999995231628, -2.69320011138916, -0.44359999895095825, -1.145799994468689, -2.5160999298095703, 0.14159999787807465, 0.2117999941110611, -2.4363999366760254, 1.287500023841858, -1.1028000116348267, -0.31029999256134033, -2.5199999809265137, 0.6340000033378601, -0.685699999332428, -2.6171000003814697, 0.09059999883174896, 1.006700038909912, -2.575900077819824, 3.337100028991699, -0.0010999999940395355, -0.0024999999441206455 ]

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

219.2416

null

PW91D

kJ/mol

null

184.334488

kJ/mol

MOPAC_3710/PM7_reference

Sb(III)CBr2 (KUTXUS)

3,710

0

1

Br[Sb](c1ccccc1)Br

3.1.0

Br[Sb](Br)c1ccccc1

2024.03.5

C1=CC=C(C=C1)[Sb](Br)Br

20240905

[ "PM7" ]

Sb(III)CBr2 (KUTXUS) H=6.0 HR=PW91D

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

[ 51, 35, 35, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "Sb", "Br", "Br", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.505000114440918, 0, 0, -0.3781999945640564, 0, -2.476799964904785, -0.23810000717639923, 2.1280999183654785, 0.28189998865127563, -1.0703999996185303, 2.581899881362915, 1.315600037574768, -1.2436000108718872, 3.9518001079559326, 1.5302000045776367, -0.5946000218391418, 4.877500057220459, 0.7192999720573425, 0.2337000072002411, 4.434000015258789, -0.3093999922275543, 0.41449999809265137, 3.0687999725341797, -0.5307999849319458, -1.6152000427246094, 1.9107999801635742, 1.993499994277954, -1.8911000490188599, 4.294300079345703, 2.335700035095215, -0.7324000000953674, 5.945199966430664, 0.8881999850273132, 0.7437000274658203, 5.156799793243408, -0.9452000260353088, 1.0827000141143799, 2.794300079345703, -1.3586000204086304 ]

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

25.104

null

PW91D

kJ/mol

null

30.509728

kJ/mol

MOPAC_3711/PM7_reference

Sb(III)CBr4(2-) (BIMKIR)

3,711

-2

1

Br[Sb-2](c1ccccc1)Br.[Br].[Br]

3.1.0

Br.Br.Br[Sb](Br)c1ccccc1

2024.03.5

C1=CC=C(C=C1)[Sb](Br)Br.[Br].[Br]

20240905

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

Sb(III)CBr4(2-) (BIMKIR) H=-86.6 HR=PW91D

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

[ 51, 35, 35, 6, 35, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 35 ]

[ "Sb", "Br", "Br", "C", "Br", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "Br" ]

[ 0, 0, 0, 2.772599935531616, 0, 0, -0.0017000000225380063, 0, -2.771699905395508, 0.10740000009536743, 2.2237000465393066, -0.11150000244379044, 0.00800000037997961, 0.27880001068115234, 2.7583999633789062, -0.713100016117096, 3.0283000469207764, 0.692300021648407, -1.4359999895095825, 2.614300012588501, 1.4076000452041626, -0.6467999815940857, 4.422699928283691, 0.6197999715805054, -1.2913999557495117, 5.021699905395508, 1.251099944114685, 0.23960000276565552, 5.0416998863220215, -0.2563999891281128, 0.28999999165534973, 6.120800018310547, -0.311599999666214, 1.0599000453948975, 4.256400108337402, -1.0605000257492065, 1.7541999816894531, 4.724800109863281, -1.7470999956130981, 0.9948999881744385, 2.861999988555908, -0.9896000027656555, 1.673200011253357, 2.311500072479248, -1.6552000045776367, -2.7602999210357666, 0.2685999870300293, -0.028599999845027924 ]

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

-362.3344

null

PW91D

kJ/mol

null

-404.325024

kJ/mol

MOPAC_3712/PM7_reference

Sb(III)Cl5(2-) (BPCLSB)

3,712

-2

1

Cl[Sb-2](Cl)Cl.[Cl].[Cl]

3.1.0

Cl[Sb](Cl)Cl.[Cl-].[Cl-]

2024.03.5

[Cl].[Cl].Cl[Sb](Cl)Cl

20240905

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

Sb(III)Cl5(2-) (BPCLSB) H=-180.6 HR=PW91D

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

[ 51, 17, 17, 17, 17, 17 ]

[ "Sb", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.5030999183654785, 0, 0, 0.06419999897480011, 0, -2.3993000984191895, -0.007199999876320362, -2.501699924468994, -0.016699999570846558, -0.010099999606609344, 2.4997000694274902, -0.0215000007301569, -2.4967000484466553, -0.0035000001080334187, -0.10989999771118164 ]

[ 1, 3, 1, 1, 6, 1, 1, 5, 1 ]

-755.6304

null

PW91D

kJ/mol

null

-847.703504

kJ/mol

MOPAC_3713/PM7_reference

Sb(III)F3 (UREAAF)

3,713

0

1

F[Sb](F)F

3.1.0

F[Sb](F)F

2024.03.5

F[Sb](F)F

20240905

[ "PM7" ]

Sb(III)F3 (UREAAF) H=-181.0 HR=PW91D

[ 1, 2, 3, 4 ]

[ 51, 9, 9, 9 ]

[ "Sb", "F", "F", "F" ]

[ 0, 0, 0, 1.9253000020980835, 0, 0, -0.20350000262260437, 0, -1.9144999980926514, -0.20469999313354492, 1.9010000228881836, 0.22669999301433563 ]

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

-757.304

null

PW91D

kJ/mol

null

-770.25348

kJ/mol

MOPAC_3714/PM7_reference

Sb(III)F4(-) (NAMTEB)

3,714

-1

1

F[Sb-](F)F.[F]

3.1.0

F[Sb](F)F.[F-]

2024.03.5

[F].F[Sb](F)F

20240905

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

Sb(III)F4(-) (NAMTEB) H=-310.9 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 51, 9, 9, 9, 9 ]

[ "Sb", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.973099946975708, 0, 0, 0.32190001010894775, 0, -1.9467999935150146, -1.3308000564575195, 1.3517999649047852, -0.5428000092506409, 0.32190001010894775, 1.345900058746338, 1.406599998474121 ]

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

-1,300.8056

null

PW91D

kJ/mol

null

-1,370.946176

kJ/mol

MOPAC_3715/PM7_reference

Sb(III)I4(-) (PICOIA)

3,715

-1

1

I[Sb-](I)I.[I]

3.1.0

I.I[Sb](I)I

2024.03.5

[Sb](I)(I)I.[I]

20240905

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

Sb(III)I4(-) (PICOIA) H=-79.2 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 51, 53, 53, 53, 53 ]

[ "Sb", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.803999900817871, 0, 0, 0.06459999829530716, 0, -2.9203999042510986, 0.06440000236034393, 0.14319999516010284, 2.9173998832702637, -0.3625999987125397, 2.7797000408172607, -0.06449999660253525 ]

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

-331.3728

null

PW91D

kJ/mol

null

-332.87904

kJ/mol

MOPAC_3716/PM7_reference

Sb(III)O3 (FEPWUS)

3,716

0

1

CO[Sb](OC)OC

3.1.0

CO[Sb](OC)OC

2024.03.5

CO[Sb](OC)OC

20240905

[ "PM7" ]

Sb(III)O3 (FEPWUS) H=-113.4 HR=PW91D

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

[ 51, 8, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9329999685287476, 0, 0, -0.4250999987125397, 0, -1.885699987411499, -0.42320001125335693, -1.8133000135421753, 0.5188999772071838, 3.2878000736236572, -0.21570000052452087, -0.16369999945163727, -0.5625, -0.21369999647140503, -3.2437000274658203, -0.5637000203132629, -3.1775999069213867, 0.6851000189781189, 3.5560998916625977, -0.07119999825954437, -1.222499966621399, 3.81820011138916, 0.5180000066757202, 0.4661000072956085, 3.5388998985290527, -1.2401000261306763, 0.1543000042438507, -1.2324999570846558, 0.5694000124931335, -3.6357998847961426, 0.4246000051498413, -0.14659999310970306, -3.728300094604492, -1.0015000104904175, -1.2094999551773071, -3.4154999256134033, -0.8939999938011169, -3.6328001022338867, -0.2621999979019165, 0.40130001306533813, -3.6089000701904297, 0.9958999752998352, -1.322700023651123, -3.339200019836426, 1.468500018119812 ]

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

-474.4656

null

PW91D

kJ/mol

null

-483.139032

kJ/mol

MOPAC_3717/PM7_reference

Sb(III)S2Cl (CLSSBP10)

3,717

0

1

Cl[Sb]1SCCS1

3.1.0

Cl[Sb]1SCCS1

2024.03.5

C1CS[Sb](S1)Cl

20240905

[ "PM7" ]

Sb(III)S2Cl (CLSSBP10) H=-30.6 HR=PW91D

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

[ 16, 51, 16, 17, 1, 1, 1, 6, 6, 1 ]

[ "S", "Sb", "S", "Cl", "H", "H", "H", "C", "C", "H" ]

[ 0, 0, 0, 2.3659000396728516, 0, 0, 2.325900077819824, 0, 2.3691000938415527, 2.894700050354004, 2.2128000259399414, -0.4505999982357025, 0.4447999894618988, 0.6675999760627747, 3.725399971008301, -1.4661999940872192, 0.04540000110864639, 1.9110000133514404, -0.6039000153541565, 1.5901999473571777, 1.7874000072479248, 0.5034999847412109, 0.01140000019222498, 2.828700065612793, -0.45649999380111694, 0.4880000054836273, 1.7553999423980713, 0.250900000333786, -1.0125000476837158, 3.1798999309539795 ]

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

-128.0304

null

PW91D

kJ/mol

null

-113.712752

kJ/mol

MOPAC_3718/PM7_reference

Sb(OH)6(-)

3,718

-1

1

O[Sb-](O)O.[OH].[OH].[OH]

3.1.0

O[Sb](O)O.[OH-].[OH-].[OH-]

2024.03.5

[OH].[OH].[OH].O[Sb](O)O

20240905

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

Sb(OH)6(-) H=-307.7 HR=PW91D

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

[ 51, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]

[ "Sb", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.009700059890747, 0, 0, 0.21660000085830688, 0, -1.9975999593734741, -0.17630000412464142, -1.996999979019165, 0.15870000422000885, -0.08579999953508377, 1.9993000030517578, 0.19529999792575836, 0.016699999570846558, -0.027000000700354576, 2.018399953842163, -1.990399956703186, 0.024700000882148743, -0.2939999997615814, 2.5862998962402344, 0.1152999997138977, 0.7210000157356262, 1.0494999885559082, 0.10419999808073044, -2.424099922180176, -0.8012999892234802, -2.5318000316619873, -0.28360000252723694, -0.21870000660419464, 2.4423000812530518, 1.010599970817566, -0.17249999940395355, -0.7838000059127808, 2.5387001037597656, -2.4286000728607178, 0.4871000051498413, -0.9789000153541565 ]

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

-1,287.4168

null

PW91D

kJ/mol

null

-1,270.161984

kJ/mol

MOPAC_3719/PM7_reference

Sb(V)Br6(-) (CLBRPZ)

3,719

-1

1

Br[Sb-](Br)Br.[Br].[Br].[Br]

3.1.0

Br.Br.Br.Br[Sb](Br)Br

2024.03.5

[Br].[Br].[Br].Br[Sb](Br)Br

20240905

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

Sb(V)Br6(-) (CLBRPZ) H=-152.5 HR=PW91D

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

[ 51, 35, 35, 35, 35, 35, 35 ]

[ "Sb", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.5906999111175537, 0, 0, -2.5908000469207764, 0, -0.0012000000569969416, -0.0006000000284984708, -1.4598000049591064, 2.140199899673462, 0.0005000000237487257, -2.1389000415802, -1.4620000123977661, 0.0005000000237487257, 1.4648000001907349, -2.13700008392334, -0.0003000000142492354, 2.135200023651123, 1.4671000242233276 ]

[ 1, 2, 1, 1, 7, 1, 1, 4, 1 ]

-638.06

null

PW91D

kJ/mol

null

-649.352616

kJ/mol

MOPAC_3720/PM7_reference

Sb(V)C3F2 (TRSBDF)

3,720

0

1

C[Sb](F)F.[CH3].[CH3]

3.1.0

C[Sb](F)F.[CH3-].[CH3-]

2024.03.5

[CH3].[CH3].C[Sb](F)F

20240905

[ "PM7" ]

Sb(V)C3F2 (TRSBDF) H=-134.4 HR=PW91D

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

[ 51, 9, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 9 ]

[ "Sb", "F", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "F" ]

[ 0, 0, 0, 1.9696999788284302, 0, 0, 0.007000000216066837, 0, -2.087100028991699, -0.006399999838322401, -1.8157000541687012, 1.0288000106811523, -0.0032999999821186066, 1.7991000413894653, 1.05840003490448, 0.8263000249862671, -0.6177999973297119, -2.5223000049591064, 0.1446000039577484, 1.0134999752044678, -2.525899887084961, -0.9383000135421753, -0.38830000162124634, -2.5325000286102295, 0.9318000078201294, -2.402899980545044, 0.896399974822998, -0.8361999988555908, -2.4923999309539795, 0.7196000218391418, -0.12430000305175781, -1.6952999830245972, 2.128999948501587, 0.9742000102996826, 2.0316998958587646, 1.541200041770935, -0.2363000065088272, 2.68179988861084, 0.42160001397132874, -0.7610999941825867, 1.8248000144958496, 1.874899983406067, -1.9692000150680542, 0.011300000362098217, 0.0026000000070780516 ]

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

-562.3296

null

PW91D

kJ/mol

null

-567.132832

kJ/mol

MOPAC_3721/PM7_reference

Sb(V)C4(+) (BOHSIA)

3,721

1

C[Sb+](C)C.[CH3]

3.1.0

C[Sb](C)C.[CH3-]

2024.03.5

[CH3].C[Sb](C)C

20240905

[ "CHARGE=1", "PM7" ]

Sb(V)C4(+) (BOHSIA) H=145.1 HR=PW91D

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

[ 51, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.073699951171875, 0, 0, -0.6927000284194946, 0, -1.954699993133545, -0.6894000172615051, 1.6948000192642212, 0.9763000011444092, -0.6923999786376953, -1.6916999816894531, 0.979200005531311, 2.539400100708008, -0.8826000094413757, -0.5098000168800354, 2.5413999557495117, -0.0017999999690800905, 1.0182000398635864, 2.5418999195098877, 0.8815000057220459, -0.508899986743927, -1.807800054550171, -0.03959999978542328, -2.0548999309539795, -0.3361999988555908, -0.8611999750137329, -2.5766000747680664, -0.40139999985694885, 0.9007999897003174, -2.5541000366210938, -1.805400013923645, 1.7832000255584717, 1.0241999626159668, -0.3675000071525574, 1.7822999954223633, 2.045799970626831, -0.36309999227523804, 2.663800001144409, 0.5180000066757202, -1.8071999549865723, -1.801800012588501, 0.9933000206947327, -0.40400001406669617, -1.7559000253677368, 2.0601000785827637, -0.33309999108314514, -2.6610000133514404, 0.5471000075340271 ]

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

607.0984

null

PW91D

kJ/mol

null

615.86388

kJ/mol

MOPAC_3722/PM7_reference

Sb(V)CBr5(-) (JINMIC)

3,722

-1

1

Br[Sb-](c1ccccc1)Br.[Br].[Br].[Br]

3.1.0

Br.Br.Br.Br[Sb](Br)c1ccccc1

2024.03.5

C1=CC=C(C=C1)[Sb](Br)Br.[Br].[Br].[Br]

20240905

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

Sb(V)CBr5(-) (JINMIC) H=-104.2 HR=PW91D

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

[ 51, 35, 35, 6, 35, 35, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 35 ]

[ "Sb", "Br", "Br", "C", "Br", "Br", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Br" ]

[ 0, 0, 0, 2.611999988555908, 0, 0, 0.07460000365972519, 0, -2.6040000915527344, -2.2095000743865967, 0.0006000000284984708, -0.0017999999690800905, 0.08070000261068344, 2.6038999557495117, -0.006000000052154064, 0.0746999979019165, 0.00279999990016222, 2.603100061416626, -2.9242000579833984, 0.863099992275238, 0.839900016784668, -4.321100234985352, 0.8636000156402588, 0.8345999717712402, -5.022799968719482, 0.005200000014156103, -0.006000000052154064, -4.321400165557861, -0.8562999963760376, -0.8436999917030334, -2.9244000911712646, -0.8604999780654907, -0.8445000052452087, -2.4453999996185303, 1.5681999921798706, 1.5325000286102295, -4.860099792480469, 1.5389000177383423, 1.4922000169754028, -6.107900142669678, 0.007300000172108412, -0.007899999618530273, -4.860400199890137, -1.5306999683380127, -1.5022000074386597, -2.4463000297546387, -1.56850004196167, -1.5347000360488892, 0.0803999975323677, -2.6034998893737793, 0.005799999926239252 ]

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

-435.9728

null

PW91D

kJ/mol

null

-442.930792

kJ/mol

MOPAC_3723/PM7_reference

Sb(V)Cl5O (CURDUO)

3,723

0

1

C[S](O[Sb](Cl)Cl)C.[Cl].[Cl].[Cl]

3.1.0

C[S+](C)O[Sb](Cl)Cl.[Cl-].[Cl-].[Cl-]

2024.03.5

C[S](C)O[Sb](Cl)Cl.[Cl].[Cl].[Cl]

20240905

[ "PM7" ]

Sb(V)Cl5O (CURDUO) H=-146.6 HR=PW91D

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

[ 51, 17, 17, 8, 17, 16, 6, 6, 1, 1, 1, 1, 1, 1, 17, 17 ]

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

[ 0, 0, 0, 2.3408000469207764, 0, 0, -0.30070000886917114, 0, -2.299499988555908, 0.15860000252723694, 0.008100000210106373, 2.0650999546051025, -2.30430006980896, 0.016200000420212746, 0.5634999871253967, 0.04019999876618385, 0.06360000371932983, 3.6048998832702637, -0.9067999720573425, 1.556399941444397, 3.8845999240875244, -1.1857000589370728, -1.1937999725341797, 3.953700065612793, -1.9127999544143677, 1.5669000148773193, 3.4319000244140625, -1.0369000434875488, 1.7654000520706177, 4.9527997970581055, -0.40059998631477356, 2.438999891281128, 3.448899984359741, -0.8799999952316284, -2.1742000579833984, 3.5409998893737793, -1.332200050354004, -1.336899995803833, 5.030399799346924, -2.1816000938415527, -1.014799952507019, 3.5141000747680664, 0.002899999963119626, 2.339600086212158, 0.29330000281333923, -0.013299999758601189, -2.3345000743865967, 0.2962000072002411 ]

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

-613.3744

null

PW91D

kJ/mol

null

-691.184248

kJ/mol

MOPAC_3724/PM7_reference

Sb(V)Cl6(-) (ACCLSB20)

3,724

-1

1

Cl[Sb](Cl)Cl.[Cl].[Cl].[Cl-]

3.1.0

Cl[Sb](Cl)Cl.[Cl-].[Cl-].[Cl-]

2024.03.5

[Cl].[Cl].[Cl].Cl[Sb](Cl)Cl

20240905

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

Sb(V)Cl6(-) (ACCLSB20) H=-213.7 HR=PW91D

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

[ 17, 17, 17, 51, 17, 17, 17 ]

[ "Cl", "Cl", "Cl", "Sb", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 4.743299961090088, 0, 0, 2.3666000366210938, 0, 2.373199939727783, 2.3714001178741455, 0.0010000000474974513, 0.003100000089034438, 2.3749001026153564, 2.36929988861084, 0.0052999998442828655, 2.3717000484466553, -2.367300033569336, 0.00279999990016222, 2.370500087738037, 0.0024999999441206455, -2.365499973297119 ]

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

-894.1208

null

PW91D

kJ/mol

null

-917.120248

kJ/mol

MOPAC_3725/PM7_reference

Sb(V)F6(-) (COSHAT)

3,725

-1

1

F[Sb-](F)F.[F].[F].[F]

3.1.0

F[Sb](F)F.[F-].[F-].[F-]

2024.03.5

[F].[F].[F].F[Sb](F)F

20240905

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

Sb(V)F6(-) (COSHAT) H=-448.1 HR=PW91D

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

[ 51, 9, 9, 9, 9, 9, 9 ]

[ "Sb", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.9299999475479126, 0, 0, -1.9299999475479126, 0, -0.007000000216066837, 0.003800000064074993, 0.028599999845027924, -1.929800033569336, -0.005200000014156103, -0.029600000008940697, 1.929800033569336, 0.000699999975040555, 1.9297000169754028, 0.03370000049471855, 0.000699999975040555, -1.929800033569336, -0.02969999983906746 ]

[ 1, 7, 1, 1, 2, 1, 1, 5, 1 ]

-1,874.8504

null

PW91D

kJ/mol

null

-1,869.603664

kJ/mol

MOPAC_3726/PM7_reference

Antimony tartarate (tartar emetic)

3,726

-2

1

[O]C(=O)C1O[Sb]2OC(=O)C(O2)C2O[Sb-2](OC1C(=O)[O])OC2=O

3.1.0

O=C([O-])C1O[Sb]2OC(=O)C(O2)C2O[Sb](OC2=O)OC1C(=O)[O-]

2024.03.5

C1(C(C(=O)[O])O[Sb]2OC(C3C(=O)O[Sb](O1)O3)C(=O)O2)C(=O)[O]

20240905

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

Antimony tartarate (tartar emetic) H=-536.6 HR=PW91D

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

[ 51, 8, 8, 8, 8, 8, 8, 6, 6, 51, 6, 6, 8, 8, 8, 8, 8, 8, 1, 1, 6, 6, 6, 6, 1, 1 ]

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

[ 0, 0, 0, 2.1196000576019287, 0, 0, 3.98580002784729, 0, 1.2137000560760498, 0.5296000242233276, -0.12049999833106995, 1.9802000522613525, 1.9593000411987305, -2.706700086593628, 2.248699903488159, 1.329200029373169, -1.0319000482559204, 5.304900169372559, 0.4250999987125397, -2.7855000495910645, 4.273399829864502, -0.44359999895095825, -4.797800064086914, -0.15850000083446503, -1.4967000484466553, -3.7690000534057617, 0.35249999165534973, 0.4821999967098236, -4.088399887084961, 2.6031999588012695, -1.5266000032424927, -2.533099889755249, -0.5791000127792358, -2.589099884033203, -1.5096999406814575, -0.07699999958276749, 0.5041000247001648, -5.034900188446045, 0.7075999975204468, -0.567300021648407, -5.395299911499023, -1.2098000049591064, -1.2331000566482544, -3.448699951171875, 1.6726000308990479, -0.29649999737739563, -1.9098000526428223, -0.694599986076355, -3.7816998958587646, -1.7460999488830566, -0.08420000225305557, -2.0773000717163086, -0.3481000065803528, 0.22910000383853912, -2.5176000595092773, -4.235499858856201, 0.34709998965263367, -1.7936999797821045, -2.880000114440918, -1.6126999855041504, 2.779099941253662, -0.11349999904632568, 1.1210999488830566, 1.851199984550476, -0.2646999955177307, 2.363800048828125, 2.1315999031066895, -1.6105999946594238, 3.075200080871582, 1.2197999954223633, -1.751099944114685, 4.330999851226807, 2.0541999340057373, 0.5655999779701233, 3.0913000106811523, 3.2100000381469727, -1.625, 3.386199951171875 ]

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

-2,245.1344

null

PW91D

kJ/mol

null

-2,197.403328

kJ/mol

MOPAC_3727/PM7_reference

Sb2Br4

3,727

0

1

Br[Sb]([Sb](Br)Br)Br

3.1.0

Br[Sb](Br)[Sb](Br)Br

2024.03.5

Br[Sb](Br)[Sb](Br)Br

20240905

[ "PM7" ]

Sb2Br4 H=-54.5 HR=PW91D

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

[ 51, 51, 35, 35, 35, 35 ]

[ "Sb", "Sb", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.9414000511169434, 0, 0, 3.0892999172210693, 0, 2.480799913406372, 3.1050000190734863, -2.4316000938415527, -0.5095000267028809, -0.14790000021457672, -1.9491000175476074, 1.5348000526428223, -0.1623000055551529, 1.9050999879837036, 1.5950000286102295 ]

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

-228.028

null

PW91D

kJ/mol

null

-215.743776

kJ/mol

MOPAC_3728/PM7_reference

Sb2Cl4

3,728

0

1

Cl[Sb]([Sb](Cl)Cl)Cl

3.1.0

Cl[Sb](Cl)[Sb](Cl)Cl

2024.03.5

Cl[Sb](Cl)[Sb](Cl)Cl

20240905

[ "PM7" ]

Sb2Cl4 H=-85.3 HR=PW91D

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

[ 51, 51, 17, 17, 17, 17 ]

[ "Sb", "Sb", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.9863998889923096, 0, 0, 3.0887999534606934, 0, 2.2980000972747803, 3.126199960708618, -2.265500068664551, -0.41190001368522644, -0.10329999774694443, -1.7417000532150269, 1.4988000392913818, -0.13860000669956207, 1.788599967956543, 1.4502999782562256 ]

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

-356.8952

null

PW91D

kJ/mol

null

-325.406416

kJ/mol

MOPAC_3729/PM7_reference

Sb2F4

3,729

0

1

F[Sb]([Sb](F)F)F

3.1.0

F[Sb](F)[Sb](F)F

2024.03.5

F[Sb](F)[Sb](F)F

20240905

[ "PM7" ]

Sb2F4 H=-224.0 HR=PW91D

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

[ 51, 51, 9, 9, 9, 9 ]

[ "Sb", "Sb", "F", "F", "F", "F" ]

[ 0, 0, 0, 3.049299955368042, 0, 0, 2.959199905395508, 0, 1.9491000175476074, 2.9351999759674072, -1.9402999877929688, -0.18469999730587006, 0.08990000188350677, 1.9170000553131104, 0.35249999165534973, 0.11410000175237656, 0.1696999967098236, -1.94159996509552 ]

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

-937.216

null

PW91D

kJ/mol

null

-893.171032

kJ/mol

MOPAC_3730/PM7_reference

Sb2I4

3,730

0

1

I[Sb]([Sb](I)I)I

3.1.0

I[Sb](I)[Sb](I)I

2024.03.5

[Sb]([Sb](I)I)(I)I

20240905

[ "PM7" ]

Sb2I4 H=0.9 HR=PW91D

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

[ 51, 51, 53, 53, 53, 53 ]

[ "Sb", "Sb", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.9598000049591064, 0, 0, 3.278700113296509, 0, 2.702899932861328, 3.2051000595092773, -2.6435999870300293, -0.6327999830245972, -0.3192000091075897, -2.0506999492645264, 1.7604999542236328, -0.24459999799728394, 2.203000068664551, 1.5927000045776367 ]

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

3.7656

null

PW91D

kJ/mol

null

40.927888

kJ/mol

MOPAC_3731/PM7_reference

SbBr6(-)

3,731

-1

1

Br[Sb-](Br)Br.[Br].[Br].[Br]

3.1.0

Br.Br.Br.Br[Sb](Br)Br

2024.03.5

[Br].[Br].[Br].Br[Sb](Br)Br

20240905

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

SbBr6(-) H=-155.1 HR=PW91D

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

[ 51, 35, 35, 35, 35, 35, 35 ]

[ "Sb", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.590399980545044, 0, 0, -0.00019999999494757503, 0, -2.590399980545044, 0.00009999999747378752, -2.590399980545044, -0.0015999999595806003, -0.00009999999747378752, 2.590399980545044, 0.0027000000700354576, 0.00009999999747378752, -0.0031999999191612005, 2.590399980545044, -2.590399980545044, -0.00009999999747378752, 0 ]

[ 1, 3, 1, 1, 7, 1, 1, 5, 1 ]

-648.9384

null

PW91D

kJ/mol

null

-649.3568

kJ/mol

MOPAC_3732/PM7_reference

SbCl4(+)

3,732

1

Cl[Sb+](Cl)Cl.[Cl]

3.1.0

Cl[Sb](Cl)Cl.[Cl-]

2024.03.5

[Cl].Cl[Sb](Cl)Cl

20240905

[ "CHARGE=1", "PM7" ]

SbCl4(+) H=128.0 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 51, 17, 17, 17, 17 ]

[ "Sb", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.254300117492676, 0, 0, -0.7533000111579895, 0, -2.1245999336242676, -0.7501999735832214, 1.840499997138977, 1.0637999773025513, -0.7511000037193298, -1.840499997138977, 1.063099980354309 ]

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

535.552

null

PW91D

kJ/mol

null

592.136416

kJ/mol

MOPAC_3733/PM7_reference

SbCl6(-)

3,733

-1

1

Cl[Sb-](Cl)Cl.[Cl].[Cl].[Cl]

3.1.0

Cl[Sb](Cl)Cl.[Cl-].[Cl-].[Cl-]

2024.03.5

[Cl].[Cl].[Cl].Cl[Sb](Cl)Cl

20240905

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

SbCl6(-) H=-216.4 HR=PW91D

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

[ 51, 17, 17, 17, 17, 17, 17 ]

[ "Sb", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.369800090789795, 0, 0, -0.00009999999747378752, 0, -2.369800090789795, 0.00019999999494757503, -2.3698999881744385, 0.0017999999690800905, -0.00019999999494757503, 2.369800090789795, -0.004100000020116568, 0, 0.005499999970197678, 2.369800090789795, -2.369800090789795, 0.0007999999797903001, -0.00009999999747378752 ]

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

-905.4176

null

PW91D

kJ/mol

null

-917.128616

kJ/mol

MOPAC_3734/PM7_reference

SbF4(+)

3,734

1

F[Sb+](F)F.[F]

3.1.0

F[Sb](F)F.[F-]

2024.03.5

[F].F[Sb](F)F

20240905

[ "CHARGE=1", "PM7" ]

SbF4(+) H=33.9 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 51, 9, 9, 9, 9 ]

[ "Sb", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.892300009727478, 0, 0, -0.6305999755859375, 0, -1.78410005569458, -0.635200023651123, 1.5419000387191772, 0.8942999839782715, -0.6269000172615051, -1.5472999811172485, 0.890500009059906 ]

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

141.8376

null

PW91D

kJ/mol

null

150.431536

kJ/mol

MOPAC_3735/PM7_reference

SbF6(-)

3,735

-1

1

F[Sb-](F)F.[F].[F].[F]

3.1.0

F[Sb](F)F.[F-].[F-].[F-]

2024.03.5

[F].[F].[F].F[Sb](F)F

20240905

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

SbF6(-) H=-452.1 HR=PW91D

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

[ 51, 9, 9, 9, 9, 9, 9 ]

[ "Sb", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.9299999475479126, 0, 0, 0.00019999999494757503, 0, -1.9299999475479126, 0.00009999999747378752, -1.9299999475479126, -0.00139999995008111, 0, 1.9299999475479126, 0.00430000014603138, -0.00019999999494757503, -0.004999999888241291, 1.9299999475479126, -1.9299999475479126, -0.0006000000284984708, -0.00039999998989515007 ]

[ 1, 3, 1, 1, 7, 1, 1, 5, 1 ]

-1,891.5864

null

PW91D

kJ/mol

null

-1,869.607848

kJ/mol

MOPAC_3736/PM7_reference

SbI6(-)

3,736

-1

1

I[Sb-](I)I.[I].[I].[I]

3.1.0

I.I.I.I[Sb](I)I

2024.03.5

[Sb](I)(I)I.[I].[I].[I]

20240905

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

SbI6(-) H=-63.6 HR=PW91D

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

[ 51, 53, 53, 53, 53, 53, 53 ]

[ "Sb", "I", "I", "I", "I", "I", "I" ]

[ 0, 0, 0, 2.867799997329712, 0, 0, -0.00019999999494757503, 0, -2.8677000999450684, -0.00009999999747378752, -2.867799997329712, 0.00139999995008111, 0, 2.8677000999450684, -0.002400000113993883, 0.00019999999494757503, 0.003000000026077032, 2.867799997329712, -2.867799997329712, -0.0015999999595806003, 0.0003000000142492354 ]

[ 1, 3, 1, 1, 5, 1, 1, 7, 1 ]

-266.1024

null

PW91D

kJ/mol

null

-311.431856

kJ/mol

MOPAC_3737/PM7_reference

Sc(II)(CN)6 2T2g

3,737

-4

2

N#C[Sc-4](C#N)(C#N)(C#N)(C#N)C#N

3.1.0

N#C[Sc](C#N)(C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[Sc](C#N)(C#N)(C#N)(C#N)C#N

20240905

[ "ALLVECS", "SYMMETRY", "CHARGE=-4", "OPEN(1,9)", "MECI", "SHIFT=80", "PULAY", "PM7" ]

Sc(II)(CN)6 2T2g ROOT=1,2,T2G H=0 HR=GS

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

[ 21, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]

[ "Sc", "C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N" ]

[ 0, 0, 0, 2.5796000957489014, 0, 0, 0, 0, -2.5796000957489014, 0, 0, 2.5796000957489014, -2.5796000957489014, 0, 0, 0, -2.5796000957489014, 0, 0, 2.5796000957489014, 0, 3.747299909591675, 0, 0, 0, 0, 3.747299909591675, -3.747299909591675, 0, 0, 0, -3.747299909591675, 0, 0, 3.747299909591675, 0, 0, 0, -3.747299909591675 ]

[ 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

1,333.595608

kJ/mol

MOPAC_3738/PM7_reference

Sc(II)(H2O)6

3,738

2

O.O.O.O.O.O.[Sc+2]

3.1.0

O.O.O.O.O.O.[Sc]

2024.03.5

O.O.O.O.O.O.[Sc]

20240905

[ "CHARGE=2", "OPEN(1,3)", "SYMMETRY", "MECI", "ALLVECS", "PM7" ]

Sc(II)(H2O)6 H=-40.9 HR=PW91D

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

[ 21, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Sc", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.247299909591675, 0, 0, 0, 0, -2.247299909591675, 0, -2.247299909591675, 0, 0, 0, 2.247299909591675, 0, 2.247299909591675, 0, -2.247299909591675, 0, 0, 2.875200033187866, 0, -0.824400007724762, 2.875200033187866, 0, 0.824400007724762, -2.875200033187866, 0, -0.824400007724762, -2.875200033187866, 0, 0.824400007724762, 0.824400007724762, -2.875200033187866, 0, -0.824400007724762, -2.875200033187866, 0, -0.824400007724762, 2.875200033187866, 0, 0.824400007724762, 2.875200033187866, 0, 0, -0.824400007724762, -2.875200033187866, 0, 0.824400007724762, -2.875200033187866, 0, 0.824400007724762, 2.875200033187866, 0, -0.824400007724762, 2.875200033187866 ]

[ 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 ]

-171.1256

null

PW91D

kJ/mol

null

0

kJ/mol

MOPAC_3739/PM7_reference

Sc(II)(NH3)6

3,739

2

[NH3][Sc+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Sc]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Sc]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

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

Sc(II)(NH3)6 H=196.8 HR=PW91D

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

[ 21, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Sc", "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, 2.432499885559082, 0, 0, -2.4319000244140625, 0, -0.11659999936819077, -0.09969999641180038, 1.5305999517440796, 1.8899999856948853, -0.039500001817941666, -1.8868999481201172, 1.5355000495910645, 0.06909999996423721, -1.5676000118255615, -1.8740999698638916, 0.8228999972343445, -2.241499900817871, -1.7853000164031982, 0.20160000026226044, -1.0885000228881836, -2.7595999240875244, 0.53329998254776, -1.7086999416351318, 2.3557000160217285, 0.3149000108242035, -2.736599922180176, 1.1062999963760376, -0.5184000134468079, 2.4214999675750732, 1.6409000158309937, -0.6481999754905701, 1.146399974822998, 2.6540000438690186, -2.836199998855591, 0.7849000096321106, 0.3856000006198883, -2.8392999172210693, -0.8442000150680542, 0.27410000562667847, 2.808199882507324, 0.03669999912381172, -0.942799985408783, 2.81030011177063, -0.8338000178337097, 0.4401000142097473, 0.06669999659061432, 1.941499948501587, -1.4871000051498413, -0.8634999990463257, 2.291100025177002, -1.6960999965667725, 0.5052000284194946, 1.719099998474121, -2.3754000663757324, 2.813999891281128, 0.7965999841690063, 0.5015000104904175, -2.7555999755859375, 0.06430000066757202, -1.0778000354766846, 0.8234999775886536, 1.7303999662399292, 2.263400077819824, -0.9764000177383423, -2.0917999744415283, 1.8690999746322632, -0.7943999767303467, -2.09689998626709, -1.9514000415802002, 0.590399980545044, 2.7119998931884766, -1.0836000442504883 ]

[ 1, 6, 1, 1, 17, 1, 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 15, 1, 2, 16, 1, 2, 20, 1, 3, 21, 1, 3, 14, 1, 3, 13, 1, 4, 11, 1, 4, 22, 1, 4, 12, 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 ]

823.4112

null

PW91D

kJ/mol

null

867.25952

kJ/mol

MOPAC_3740/PM7_reference

Sc(III)(CN)6

3,740

-3

1

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

3.1.0

N#C[Sc](C#N)(C#N)(C#N)(C#N)C#N

2024.03.5

C(#N)[Sc](C#N)(C#N)(C#N)(C#N)C#N

20240905

[ "CHARGE=-3", "GNORM=0.3", "PM7" ]

Sc(III)(CN)6 I=-3.04 IR=PW91D H=203.0 HR=PW91D

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

[ 21, 6, 7, 6, 7, 6, 7, 6, 7, 6, 7, 6, 7 ]

[ "Sc", "C", "N", "C", "N", "C", "N", "C", "N", "C", "N", "C", "N" ]

[ 0, 0, 0, 2.436800003051758, 0, 0, 3.594899892807007, 0, 0.00009999999747378752, -2.436800003051758, -0.0026000000070780516, 0.010900000110268593, -3.594899892807007, -0.003800000064074993, 0.015599999576807022, -0.0034000000450760126, -2.090100049972534, -1.2527999877929688, -0.004800000227987766, -3.0824999809265137, -1.8495999574661255, -0.00019999999494757503, 2.0978000164031982, 1.23989999294281, -0.00039999998989515007, 3.0957000255584717, 1.8274999856948853, -0.0031999999191612005, 1.2454999685287476, -2.0945000648498535, -0.004399999976158142, 1.8371000289916992, -3.090100049972534, 0.006800000090152025, -1.2483999729156494, 2.0927999019622803, 0.009700000286102295, -1.8417999744415283, 3.0873000621795654 ]

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

849.352

null

PW91D

kJ/mol

-3.04

null

PW91D

eV

null

467.83396

kJ/mol

MOPAC_3741/PM7_reference

Sc2F4

3,741

0

1

F[Sc]F.F[Sc]F

3.1.0

F[Sc]F.F[Sc]F

2024.03.5

F[Sc]F.F[Sc]F

20240905

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

Sc2F4 H=-373.6 HR=PW91D

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

[ 21, 21, 9, 9, 9, 9 ]

[ "Sc", "Sc", "F", "F", "F", "F" ]

[ 0, 0, 0, 8.821900367736816, 0, 0, -0.02590000070631504, 0, -2.037400007247925, 0.049300000071525574, 0.01899999938905239, 2.036799907684326, 8.76669979095459, 0.28209999203681946, 2.0171000957489014, 8.82349967956543, -0.29319998621940613, -2.0162999629974365 ]

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

-1,563.1424

null

PW91D

kJ/mol

null

-1,392.16324

kJ/mol

MOPAC_3742/PM7_reference

Scandium fluoride

3,742

0

1

F[Sc]

3.1.0

F[Sc]

2024.03.5

F[Sc]

20240905

[ "GEO-OK", "PM7" ]

Scandium fluoride D=2.59 DR=B88_LYP H=-30.31 HR=PW91D

[ 1, 2 ]

[ 21, 9 ]

[ "Sc", "F" ]

[ 0, 0, 0, 1.8289999961853027, 0, 0 ]

[ 1, 2, 1 ]

-126.81704

null

PW91D

kJ/mol

null

2.59

B88_LYP

D

-56.50492

kJ/mol

MOPAC_3743/PM7_reference

Scandium monoxide

3,743

0

2

O=[Sc]

3.1.0

O=[Sc]

2024.03.5

O=[Sc]

20240905

[ "RELSCF=0.1", "MECI", "FIELD=(0.01,", "0.02,", "0.03)", "PM7" ]

Scandium monoxide H=-44.81 HR=NIST

[ 1, 2 ]

[ 8, 21 ]

[ "O", "Sc" ]

[ 0, 0, 0, 1.6598000526428223, 0, 0 ]

[ 1, 2, 2 ]

-187.48504

null

NIST

kJ/mol

null

-146.532048

kJ/mol

MOPAC_3744/PM7_reference

Scandium tribromide

3,744

0

1

Br[Sc](Br)Br

3.1.0

Br[Sc](Br)Br

2024.03.5

[Sc](Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Scandium tribromide H=-134.03 HR=PW91D

[ 1, 2, 3, 4 ]

[ 35, 21, 35, 35 ]

[ "Br", "Sc", "Br", "Br" ]

[ 0, 0, 0, 2.3510000705718994, 0, 0, 3.5264999866485596, 0, 2.0360000133514404, 3.5264999866485596, 0, -2.0360000133514404 ]

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

-560.78152

null

PW91D

kJ/mol

null

-415.998384

kJ/mol

MOPAC_3745/PM7_reference

Scandium trichloride

3,745

0

1

Cl[Sc](Cl)Cl

3.1.0

Cl[Sc](Cl)Cl

2024.03.5

Cl[Sc](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Scandium trichloride H=-167.39 HR=PW91D

[ 1, 2, 3, 4 ]

[ 17, 21, 17, 17 ]

[ "Cl", "Sc", "Cl", "Cl" ]

[ 0, 0, 0, 2.359800100326538, 0, 0, 3.539799928665161, 0, 2.0436999797821045, 3.539799928665161, 0, -2.0436999797821045 ]

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

-700.35976

null

PW91D

kJ/mol

null

-599.454232

kJ/mol

MOPAC_3746/PM7_reference

Scandium trifluoride

3,746

0

1

F[Sc](F)F

3.1.0

F[Sc](F)F

2024.03.5

F[Sc](F)F

20240905

[ "SYMMETRY", "PM7" ]

Scandium trifluoride H=-304.42 HR=PW91D

[ 1, 2, 3, 4 ]

[ 9, 21, 9, 9 ]

[ "F", "Sc", "F", "F" ]

[ 0, 0, 0, 2.0146000385284424, 0, 0, 3.021899938583374, 0, 1.7446999549865723, 3.021899938583374, 0, -1.7446999549865723 ]

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

-1,273.69328

null

PW91D

kJ/mol

null

-1,067.698224

kJ/mol

MOPAC_3747/PM7_reference

Scandium triiodide

3,747

0

1

I[Sc](I)I

3.1.0

I[Sc](I)I

2024.03.5

[Sc](I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Scandium triiodide H=-80.31 HR=PW91D

[ 1, 2, 3, 4 ]

[ 53, 21, 53, 53 ]

[ "I", "Sc", "I", "I" ]

[ 0, 0, 0, 2.6814000606536865, 0, 0, 4.02209997177124, 0, 2.322200059890747, 4.02209997177124, 0, -2.322200059890747 ]

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

-336.01704

null

PW91D

kJ/mol

null

-352.43924

kJ/mol

MOPAC_3748/PM7_reference

Scandium(I) bromide

3,748

0

1

[Sc]Br

3.1.0

[Sc]Br

2024.03.5

[Sc]Br

20240905

[ "PM7" ]

Scandium(I) bromide I=4.11 IR=PW91D D=3.11 DR=PW91D H=24.67 HR=PW91D

[ 1, 2 ]

[ 21, 35 ]

[ "Sc", "Br" ]

[ 0, 0, 0, 2.3905999660491943, 0, 0 ]

[ 1, 2, 1 ]

103.21928

null

PW91D

kJ/mol

4.11

null

PW91D

eV

null

3.11

PW91D

D

118.03064

kJ/mol

MOPAC_3749/PM7_reference

Scandium(I) chloride

3,749

0

1

Cl[Sc]

3.1.0

Cl[Sc]

2024.03.5

Cl[Sc]

20240905

[ "PM7" ]

Scandium(I) chloride D=3.30 DR=PW91D I=4.18 IR=PW91D H=13.20 HR=PW91D

[ 1, 2 ]

[ 21, 17 ]

[ "Sc", "Cl" ]

[ 0, 0, 0, 2.4279000759124756, 0, 0 ]

[ 1, 2, 1 ]

55.2288

null

PW91D

kJ/mol

4.18

null

PW91D

eV

null

3.3

PW91D

D

36.722968

kJ/mol

MOPAC_3750/PM7_reference

Scandium(I) fluoride

3,750

0

1

F[Sc]

3.1.0

F[Sc]

2024.03.5

F[Sc]

20240905

[ "PM7" ]

Scandium(I) fluoride I=4.27 IR=PW91D D=2.51 DR=PW91D

[ 1, 2 ]

[ 21, 9 ]

[ "Sc", "F" ]

[ 0, 0, 0, 2.0355000495910645, 0, 0 ]

[ 1, 2, 1 ]

null

4.27

null

PW91D

eV

null

2.51

PW91D

D

-127.52832

kJ/mol

MOPAC_3751/PM7_reference

Scandium(I) iodide

3,751

0

1

[Sc]I

3.1.0

[Sc]I

2024.03.5

[Sc]I

20240905

[ "PM7" ]

Scandium(I) iodide I=4.05 IR=PW91D D=3.30 DR=PW91D H=40.06 HR=PW91D

[ 1, 2 ]

[ 21, 53 ]

[ "Sc", "I" ]

[ 0, 0, 0, 2.732100009918213, 0, 0 ]

[ 1, 2, 1 ]

167.61104

null

PW91D

kJ/mol

4.05

null

PW91D

eV

null

3.3

PW91D

D

130.524064

kJ/mol

MOPAC_3752/PM7_reference

Scandium(II) hexafluoride

3,752

-4

2

[F-4][Sc](F)(F)(F)(F)F

3.1.0

F[Sc](F)(F)(F)(F)F

2024.03.5

F[Sc](F)(F)(F)(F)F

20240905

[ "OPEN(1,9)", "MECI", "CHARGE=-4", "SYMMETRY", "PM7" ]

Scandium(II) hexafluoride H=10 ROOT=1,2,A1G HR=DUMMY

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

[ 9, 21, 9, 9, 9, 9, 9 ]

[ "F", "Sc", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.425299882888794, 0, 0, 2.425299882888794, 0, 2.425299882888794, 4.850500106811523, 0, 0, 2.425299882888794, 0, -2.425299882888794, 2.425299882888794, -2.425299882888794, 0, 2.425299882888794, 2.425299882888794, 0 ]

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

41.84

null

DUMMY

kJ/mol

null

-507.657272

kJ/mol

MOPAC_3753/PM7_reference

Scandium(II) hexafluoride 2T2g

3,753

-4

2

[F-4][Sc](F)(F)(F)(F)F

3.1.0

F[Sc](F)(F)(F)(F)F

2024.03.5

F[Sc](F)(F)(F)(F)F

20240905

[ "OPEN(1,9)", "MECI", "CHARGE=-4", "SYMMETRY", "ROOT=1T2G", "PM7" ]

Scandium(II) hexafluoride 2T2g H=0 ROOT=1,2,T2G HR=GS

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

[ 9, 21, 9, 9, 9, 9, 9 ]

[ "F", "Sc", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.425299882888794, 0, 0, 2.425299882888794, 0, 2.425299882888794, 4.850599765777588, 0, 0, 2.425299882888794, 0, -2.425299882888794, 2.425299882888794, -2.425299882888794, 0, 2.425299882888794, 2.425299882888794, 0 ]

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

0

null

GS

kJ/mol

null

0

kJ/mol

MOPAC_3754/PM7_reference

Scandium(II) tetrachloride 2E

3,754

-2

2

[Cl-2][Sc](Cl)(Cl)Cl

3.1.0

Cl[Sc](Cl)(Cl)Cl

2024.03.5

Cl[Sc](Cl)(Cl)Cl

20240905

[ "SHIFT=80", "SYMMETRY", "CHARGE=-2", "OPEN(1,9)", "MECI", "ALLVECS", "PM7" ]

Scandium(II) tetrachloride 2E ROOT=1,2,E H=0 HR=GS

[ 1, 2, 3, 4, 5 ]

[ 17, 21, 17, 17, 17 ]

[ "Cl", "Sc", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.5653998851776123, 0, 0, 3.4205000400543213, 0, 2.4186999797821045, 3.4205000400543213, -2.094599962234497, -1.2093000411987305, 3.4205000400543213, 2.094599962234497, -1.2093000411987305 ]

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

0

null

GS

kJ/mol

null

-1,096.952752

kJ/mol

MOPAC_3755/PM7_reference

Scandium(II) tetracyanide 2E

3,755

-2

2

N#[C-2][Sc](C#N)(C#N)C#N

3.1.0

N#C[Sc](C#N)(C#N)C#N

2024.03.5

C(#N)[Sc](C#N)(C#N)C#N

20240905

[ "SYMMETRY", "CHARGE=-2", "OPEN(1,5)", "MECI", "ALLVECS", "PM7" ]

Scandium(II) tetracyanide 2E ROOT=1,2,E H=0 HR=GS

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

[ 6, 21, 6, 6, 6, 7, 7, 7, 7 ]

[ "C", "Sc", "C", "C", "C", "N", "N", "N", "N" ]

[ 0, 0, 0, 2.4094998836517334, 0, 0, 3.212599992752075, 0, 2.271699905395508, 3.212599992752075, -1.9673000574111938, -1.1358000040054321, 3.212599992752075, 1.9673000574111938, -1.1358000040054321, -1.155900001525879, 0, 0, 3.597899913787842, 0, 3.3613998889923096, 3.597899913787842, -2.911099910736084, -1.6806999444961548, 3.597899913787842, 2.911099910736084, -1.6806999444961548 ]

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

0

null

GS

kJ/mol

null

76.299424

kJ/mol

MOPAC_3756/PM7_reference

Scandium(II) tetrafluoride 2E

3,756

-2

2

[F-2][Sc](F)(F)F

3.1.0

F[Sc](F)(F)F

2024.03.5

F[Sc](F)(F)F

20240905

[ "SHIFT=80", "SYMMETRY", "CHARGE=-2", "OPEN(1,9)", "MECI", "ALLVECS", "PM7" ]

Scandium(II) tetrafluoride 2E ROOT=1,2,E H=0 HR=GS

[ 1, 2, 3, 4, 5 ]

[ 9, 21, 9, 9, 9 ]

[ "F", "Sc", "F", "F", "F" ]

[ 0, 0, 0, 2.142899990081787, 0, 0, 2.8571999073028564, 0, 2.020400047302246, 2.8571999073028564, -1.7496999502182007, -1.010200023651123, 2.8571999073028564, 1.7496999502182007, -1.010200023651123 ]

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

0

null

GS

kJ/mol

null

-1,485.876472

kJ/mol

MOPAC_3757/PM7_reference

Scandium(III) oxide bromide

3,757

0

1

[O][Sc]Br

3.1.0

[O-][Sc]Br

2024.03.5

[O][Sc]Br

20240905

[ "PM7" ]

Scandium(III) oxide bromide I=6.36 IR=PW91D D=5.89 DR=PW91D H=-91.38 HR=PW91D

[ 1, 2, 3 ]

[ 21, 8, 35 ]

[ "Sc", "O", "Br" ]

[ 0, 0, 0, 1.6575000286102295, 0, 0, -2.3376998901367188, 0, -0.003800000064074993 ]

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

-382.33392

null

PW91D

kJ/mol

6.36

null

PW91D

eV

null

5.89

PW91D

D

-414.220184

kJ/mol

MOPAC_3758/PM7_reference

Scandium(III) oxide chloride

3,758

0

1

[O][Sc]Cl

3.1.0

[O-][Sc]Cl

2024.03.5

[O][Sc]Cl

20240905

[ "PM7" ]

Scandium(III) oxide chloride I=6.5 IR=PW91D D=6.216 DR=PW91D H=-102.05 HR=PW91D

[ 1, 2, 3 ]

[ 21, 8, 17 ]

[ "Sc", "O", "Cl" ]

[ 0, 0, 0, 1.6634000539779663, 0, 0, -2.3443000316619873, 0, -0.01600000075995922 ]

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

-426.9772

null

PW91D

kJ/mol

6.5

null

PW91D

eV

null

6.216

PW91D

D

-460.001512

kJ/mol

MOPAC_3759/PM7_reference

Scandium(III) oxide fluoride

3,759

0

1

[O][Sc]F

3.1.0

[O-][Sc]F

2024.03.5

[O][Sc]F

20240905

[ "PM7" ]

Scandium(III) oxide fluoride I=6.09 IR=PW91D D=6.36 DR=PW91D H=-142.22 HR=PW91D

[ 1, 2, 3 ]

[ 21, 8, 9 ]

[ "Sc", "O", "F" ]

[ 0, 0, 0, 1.670199990272522, 0, 0, -2.0102999210357666, 0, -0.01140000019222498 ]

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

-595.04848

null

PW91D

kJ/mol

6.09

null

PW91D

eV

null

6.36

PW91D

D

-605.40388

kJ/mol

MOPAC_3760/PM7_reference

Scandium(III) oxide iodide

3,760

0

1

[O][Sc]I

3.1.0

[O-][Sc]I

2024.03.5

[O][Sc]I

20240905

[ "PM7" ]

Scandium(III) oxide iodide I=6.10 IR=PW91D D=5.56 DR=PW91D H=-74.88 HR=PW91D

[ 1, 2, 3 ]

[ 21, 8, 53 ]

[ "Sc", "O", "I" ]

[ 0, 0, 0, 1.6568000316619873, 0, 0, -2.657399892807007, 0, -0.0006000000284984708 ]

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

-313.29792

null

PW91D

kJ/mol

6.1

null

PW91D

eV

null

5.56

PW91D

D

-394.003096

kJ/mol

MOPAC_3761/PM7_reference

Scandium(III) tetrafluoride

3,761

-1

1

[F-][Sc](F)(F)F

3.1.0

F[Sc](F)(F)F

2024.03.5

F[Sc](F)(F)F

20240905

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

Scandium(III) tetrafluoride H=-473.9 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 9, 21, 9, 9, 9 ]

[ "F", "Sc", "F", "F", "F" ]

[ 0, 0, 0, 2.0490000247955322, 0, 0, 2.7320001125335693, 0, 1.9318000078201294, 2.7320001125335693, -1.6729999780654907, -0.9659000039100647, 2.7320001125335693, 1.6729999780654907, -0.9659000039100647 ]

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

-1,982.7976

null

NIST

kJ/mol

null

-1,764.1836

kJ/mol

MOPAC_3762/PM7_reference

Scandium, anion

3,762

-1

1

[Sc-]

3.1.0

[Sc]

2024.03.5

[Sc]

20240905

[ "CHARGE=-1", "OPEN(2,5)", "MECI", "PM7" ]

Scandium, anion HR=NIST H=86.0

[ 1 ]

[ 21 ]

[ "Sc" ]

[ 0, 0, 0 ]

[]

359.824

null

NIST

kJ/mol

null

380.840232

kJ/mol

MOPAC_3763/PM7_reference

Scandium, atom

3,763

0

2

[Sc]

3.1.0

[Sc]

2024.03.5

[Sc]

20240905

[ "OPEN(3,9)", "MECI", "PM7" ]

Scandium, atom HR=CRC H=90.30

[ 1 ]

[ 21 ]

[ "Sc" ]

[ 0, 0, 0 ]

[]

377.8152

null

CRC

kJ/mol

null

191.882424

kJ/mol

MOPAC_3764/PM7_reference

Scandium, cation

3,764

1

3

[Sc+]

3.1.0

[Sc]

2024.03.5

[Sc]

20240905

[ "CHARGE=1", "OPEN(2,9)", "MECI", "MS=1", "PM7" ]

Scandium, cation HR=NIST H=258.1

[ 1 ]

[ 21 ]

[ "Sc" ]

[ 0, 0, 0 ]

[]

1,079.8904

null

NIST

kJ/mol

null

773.680176

kJ/mol

MOPAC_3765/PM7_reference

Scandium, dimer

3,765

0

1

[Sc]#[Sc]

3.1.0

[Sc]#[Sc]

2024.03.5

[Sc]#[Sc]

20240905

[ "GEO-OK", "PM7" ]

Scandium, dimer H=144.7 HR=PW91D

[ 1, 2 ]

[ 21, 21 ]

[ "Sc", "Sc" ]

[ 0, 0, 0, 3.0234999656677246, 0, 0 ]

[ 1, 2, 3 ]

605.4248

null

PW91D

kJ/mol

null

675.134424

kJ/mol

MOPAC_3766/PM7_reference

SCl

3,766

0

2

[S]Cl

3.1.0

[S-]Cl

2024.03.5

[S]Cl

20240905

[ "PM7" ]

SCl HR=WHSMC03 H=41.8

[ 1, 2 ]

[ 16, 17 ]

[ "S", "Cl" ]

[ 0, 0, 0, 1.9881000518798828, 0, 0 ]

[ 1, 2, 1 ]

174.8912

null

WHSMC03

kJ/mol

null

121.336

kJ/mol

MOPAC_3767/PM7_reference

Se4Cl16

3,767

0

1

Cl[Se]Cl.Cl[Se]Cl.Cl[Se]Cl.Cl[Se]Cl.[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]

3.1.0

Cl[Se]Cl.Cl[Se]Cl.Cl[Se]Cl.Cl[Se]Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]

2024.03.5

[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].Cl[Se]Cl.Cl[Se]Cl.Cl[Se]Cl.Cl[Se]Cl

20240905

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

Se4Cl16 H=-184.2 HR=PW91D

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

[ 34, 34, 34, 34, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]

[ "Se", "Se", "Se", "Se", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 4.067999839782715, 0, 0, 2.0339999198913574, 0, -3.5230000019073486, 2.0339999198913574, -3.321500062942505, -1.174299955368042, 2.0346999168395996, 1.198699951171875, -1.1749000549316406, 2.035399913787842, -1.5058000087738037, 0.7389000058174133, 0.37709999084472656, -1.5058000087738037, -2.13100004196167, 3.6893999576568604, -1.5081000328063965, -2.1305999755859375, 2.0336999893188477, -4.467599868774414, -3.112299919128418, 3.712399959564209, -4.468500137329102, -0.20640000700950623, 0.3564000129699707, -4.468400001525879, -0.20489999651908875, 0.3531000018119812, 1.291599988937378, -4.281700134277344, 2.034899950027466, -1.4473999738693237, -5.247600078582764, 3.7093000411987305, 1.2976000308990479, -4.283899784088135, 0.18289999663829803, 1.29830002784729, 1.830399990081787, -1.4919999837875366, -1.4459999799728394, 0.8673999905586243, -1.499400019645691, 1.2914999723434448, -1.0738999843597412, 5.560100078582764, 1.3008999824523926, -1.072700023651123, 5.566400051116943, -1.4438999891281128, 0.8598999977111816, 3.8840999603271484, 1.2918000221252441, 1.8349000215530396 ]

[ 1, 17, 1, 1, 15, 1, 2, 18, 1, 2, 20, 1, 3, 13, 1, 3, 14, 1, 4, 9, 1, 4, 11, 1 ]

-770.6928

null

PW91D

kJ/mol

null

-751.668152

kJ/mol

MOPAC_3768/PM7_reference

SeBr6(=)

3,768

-2

1

Br[Se-2]Br.[Br].[Br].[Br].[Br]

3.1.0

Br.Br.Br.Br.Br[Se]Br

2024.03.5

[Se](Br)Br.[Br].[Br].[Br].[Br]

20240905

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

SeBr6(=) H=-118.9 HR=PW91D

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

[ 34, 35, 35, 35, 35, 35, 35 ]

[ "Se", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.5571000576019287, 0, 0, 0.00009999999747378752, 0, -2.5571999549865723, -2.5571000576019287, 0.00039999998989515007, -0.0003000000142492354, 0, 0.002099999925121665, 2.5571999549865723, 0, -2.5571999549865723, 0.006000000052154064, 0, 2.5571999549865723, -0.006599999964237213 ]

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

-497.4776

null

PW91D

kJ/mol

null

-425.5128

kJ/mol

MOPAC_3769/PM7_reference

Sec-butyl nitrite

3,769

0

1

CC(O[N][O])CC

3.1.0

CCC(C)O[N-][O-]

2024.03.5

CCC(C)O[N][O]

20240905

[ "PM7" ]

Sec-butyl nitrite H=-36.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.5247000455856323, 0, 0, 1.896399974822998, 0, 1.3980000019073486, 2.629499912261963, -1.117799997329712, 1.7201999425888062, 2.9393999576568604, -1.1309000253677368, 2.8564999103546143, -0.4009999930858612, 0.8381999731063843, 0.5845000147819519, -0.3968999981880188, 0.08410000056028366, -1.0176000595092773, 2.132999897003174, 1.2914999723434448, -0.5644999742507935, -0.3977000117301941, -0.9210000038146973, 0.44350001215934753, 3.173799991607666, 1.398800015449524, -0.19689999520778656, 1.5937000513076782, 2.1735999584198, -0.17010000348091125, 2.109999895095825, 1.2836999893188477, -2.089600086212158, 1.9336999654769897, -0.8973000049591064, -0.5144000053405762, 2.6923000812530518, 0.45080000162124634, -2.5007998943328857, 1.0891000032424927, 1.201200008392334, -2.4798998832702637, 2.537600040435791, 2.2095000743865967, -2.4941999912261963 ]

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

-152.716

null

NIST

kJ/mol

null

-166.874656

kJ/mol

MOPAC_3770/PM7_reference

sec-Butyl-tert-butyl ether

3,770

0

1

CC(COC(C)(C)C)C

3.1.0

CC(C)COC(C)(C)C

2024.03.5

CC(C)COC(C)(C)C

20240905

[ "PM7" ]

sec-Butyl-tert-butyl ether H=-88.0 HR=NIST

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

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

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

[ 0.17820000648498535, -0.11060000211000443, -0.1331000030040741, -0.019500000402331352, 0.8357999920845032, -1.320099949836731, -1.5081000328063965, 0.8518999814987183, -1.7192000150680542, -1.5018999576568604, 1.426800012588501, -3.015500068664551, -2.7534000873565674, 1.5571999549865723, -3.671799898147583, -3.3868000507354736, 0.1834000051021576, -3.9217000007629395, -3.6991000175476074, 2.4672999382019043, -2.8801000118255615, -2.334199905395508, 2.2165000438690186, -4.996699810028076, 0.4496000111103058, 2.2509000301361084, -0.9751999974250793, -0.43050000071525574, 0.188400000333786, 0.7268999814987183, -3.7614998817443848, -0.2685999870300293, -2.9990999698638916, 1.2246999740600586, -0.11569999903440475, 0.19349999725818634, 0.5688999891281128, 0.4641999900341034, -2.19569993019104, -1.9275000095367432, -0.16660000383853912, -1.7652000188827515, -2.1110999584198, 1.4701000452041626, -1.035099983215332, -2.652400016784668, -0.5062999725341797, -4.354000091552734, -0.08829999715089798, -1.1411000490188599, -0.3912999927997589, -4.228000164031982, 0.2578999996185303, -4.6178998947143555, -4.0833001136779785, 1.9752999544143677, -1.982200026512146, -3.179800033569336, 3.3794000148773193, -2.562299966812134, -4.559700012207031, 2.765700101852417, -3.4865000247955322, -1.8382999897003174, 3.1767001152038574, -4.8119001388549805, -1.6155999898910522, 1.5844000577926636, -5.53249979019165, -3.1946001052856445, 2.3893001079559326, -5.646100044250488, 0.2615000009536743, 2.9321000576019287, -1.8163000345230103, -0.0763000026345253, 2.6517999172210693, -0.10300000011920929, 1.5225000381469727, 2.276400089263916, -0.7605999708175659 ]

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

-368.192

null

NIST

kJ/mol

null

-361.401368

kJ/mol

MOPAC_3771/PM7_reference

SeH-NH2

3,771

0

1

N[SeH]

3.1.0

N[SeH]

2024.03.5

N[SeH]

20240905

[ "PM7" ]

SeH-NH2 H=20.4 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 7, 34, 1, 1, 1 ]

[ "N", "Se", "H", "H", "H" ]

[ 0, 0, 0, 1.8823000192642212, 0, 0, -0.3517000079154968, 0, -0.9320999979972839, -0.35179999470710754, -0.7946000099182129, 0.4871000051498413, 1.9428999423980713, 1.270900011062622, 0.739799976348877 ]

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

85.3536

null

PW91D

kJ/mol

null

24.01616

kJ/mol

MOPAC_3772/PM7_reference

Selenium dibromide

3,772

0

1

Br[Se]Br

3.1.0

Br[Se]Br

2024.03.5

[Se](Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Selenium dibromide I=9.17 IR=LLNBS82 H=-5. HR=BKK1977

[ 1, 2, 3 ]

[ 35, 34, 35 ]

[ "Br", "Se", "Br" ]

[ 0, 0, 0, 2.3178999423980713, 0, 0, 2.7246999740600586, 0, 2.2820000648498535 ]

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

-20.92

null

BKK1977

kJ/mol

9.17

null

LLNBS82

eV

null

-22.786064

kJ/mol

MOPAC_3773/PM7_reference

Selenium dichloride

3,773

0

1

Cl[Se]Cl

3.1.0

Cl[Se]Cl

2024.03.5

Cl[Se]Cl

20240905

[ "SYMMETRY", "PM7" ]

Selenium dichloride I=9.5 IR=LLNBS82 H=-8 HR=BKK1977

[ 1, 2, 3 ]

[ 17, 34, 17 ]

[ "Cl", "Se", "Cl" ]

[ 0, 0, 0, 2.2414000034332275, 0, 0, 2.515399932861328, 0, 2.224600076675415 ]

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

-33.472

null

BKK1977

kJ/mol

9.5

null

LLNBS82

eV

null

-43.919448

kJ/mol

MOPAC_3774/PM7_reference

Selenium dioxide

3,774

0

1

[O][Se][O]

3.1.0

[O-][Se][O-]

2024.03.5

[O][Se][O]

20240905

[ "SYMMETRY", "FIELD=(0.01,0.02,0.06)", "PM7" ]

Selenium dioxide H=-28.7 HR=PW91D D=2.7 DR=HH1979

[ 1, 2, 3 ]

[ 8, 34, 8 ]

[ "O", "Se", "O" ]

[ 0, 0, 0, 1.6022000312805176, 0, 0, 2.0550999641418457, 0, 1.5368000268936157 ]

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

-120.0808

null

PW91D

kJ/mol

null

2.7

HH1979

D

-149.310224

kJ/mol

MOPAC_3775/PM7_reference

Selenium fluoride

3,775

0

2

F[Se]

3.1.0

F[SeH]

2024.03.5

F[Se]

20240905

[ "GEO-OK", "PM7" ]

Selenium fluoride D=1.52 DR=MCC1974

[ 1, 2 ]

[ 34, 9 ]

[ "Se", "F" ]

[ 0, 0, 0, 1.7086000442504883, 0, 0 ]

[ 1, 2, 1 ]

null

1.52

MCC1974

D

-104.984928

kJ/mol

MOPAC_3776/PM7_reference

Selenium hexafluoride

3,776

0

1

F[Se]F.[F].[F].[F].[F]

3.1.0

F[Se]F.[F-].[F-].[F-].[F-]

2024.03.5

[F].[F].[F].[F].F[Se]F

20240905

[ "SYMMETRY", "PM7" ]

Selenium hexafluoride H=-255.5 HR=PW91D

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

[ 9, 34, 9, 9, 9, 9, 9 ]

[ "F", "Se", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.684499979019165, 0, 0, 1.684499979019165, 0, 1.684499979019165, 3.36899995803833, 0, 0, 1.684499979019165, 0, -1.684499979019165, 1.684499979019165, -1.684499979019165, 0, 1.684499979019165, 1.684499979019165, 0 ]

[ 2, 6, 1, 2, 3, 1 ]

-1,069.012

null

PW91D

kJ/mol

null

-1,031.142616

kJ/mol

MOPAC_3777/PM7_reference

Selenium telluride

3,777

0

1

[Se][Te]

3.1.0

[SeH][TeH]

2024.03.5

[Se][Te]

20240905

[ "GEO-OK", "PM7" ]

Selenium telluride I=8.8 IR=LLNBS82

[ 1, 2 ]

[ 34, 52 ]

[ "Se", "Te" ]

[ 0, 0, 0, 2.5501999855041504, 0, 0 ]

[ 1, 2, 1 ]

null

8.8

null

LLNBS82

eV

null

526.757232

kJ/mol

MOPAC_3778/PM7_reference

Selenium, atom

3,778

0

1

[Se]

3.1.0

[SeH2]

2024.03.5

[Se]

20240905

[ "OPEN(4,3)", "SCFCRT=1.D-3", "PM7" ]

Selenium, atom H=54.3 HR=CRC

[ 1 ]

[ 34 ]

[ "Se" ]

[ 0, 0, 0 ]

[]

227.1912

null

CRC

kJ/mol

null

227.1912

kJ/mol

MOPAC_3779/PM7_reference

Selenium, cation

3,779

1

2

[Se+]

3.1.0

[SeH2]

2024.03.5

[Se]

20240905

[ "CHARGE=1", "OPEN(3,3)", "SCFCRT=1.D-3", "PM7" ]

Selenium, cation HR=NIST HWT=0.5 H=276.49

[ 1 ]

[ 34 ]

[ "Se" ]

[ 0, 0, 0 ]

[]

1,156.83416

null

NIST

kJ/mol

null

1,020.598936

kJ/mol

MOPAC_3780/PM7_reference

Selenium, trimer

3,780

0

1

[Se]1[Se][Se]1

3.1.0

[se]1[se][se]1

2024.03.5

[Se]1[Se][Se]1

20240905

[ "SYMMETRY", "UHF", "PM7" ]

Selenium, trimer H=42.1 HR=BKK1977

[ 1, 2, 3 ]

[ 34, 34, 34 ]

[ "Se", "Se", "Se" ]

[ 0, 0, 0, 2.455199956893921, 0, 0, 1.2273000478744507, 0, 2.1261000633239746 ]

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

176.1464

null

BKK1977

kJ/mol

null

187.803024

kJ/mol

MOPAC_3781/PM7_reference

Selenophene

3,781

0

1

c1ccc[se]1

3.1.0

c1cc[se]c1

2024.03.5

C1=C[Se]C=C1

20240905

[ "PM7" ]

Selenophene I=8.776 IR=LLNBS82 D=0.369 DR=MCC1974

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

[ 34, 6, 6, 6, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.898800015449524, 0, 0, 0.11180000007152557, 0, -1.8954999446868896, 2.38919997215271, 0, -1.2541999816894531, 1.392699956893921, 0, -2.311199903488159, 2.422800064086914, 0, 0.9276000261306763, -0.7833999991416931, 0, -2.473099946975708, 3.4421000480651855, 0, -1.506100058555603, 1.7062000036239624, 0, -3.347399950027466 ]

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

null

8.776

null

LLNBS82

eV

null

0.369

MCC1974

D

144.0342

kJ/mol

MOPAC_3782/PM7_reference

Selenyl radical

3,782

0

2

[SeH]

3.1.0

[SeH2]

2024.03.5

[SeH]

20240905

[ "PM7" ]

Selenyl radical D=0.48 DR=MCC1974

[ 1, 2 ]

[ 34, 1 ]

[ "Se", "H" ]

[ 0, 0, 0, 1.4609999656677246, 0, 0 ]

[ 1, 2, 1 ]

null

0.48

MCC1974

D

98.70056

kJ/mol

MOPAC_3783/PM7_reference

SER-SER

3,783

0

1

OCC(C(=O)NC(C(=O)O)CO)N

3.1.0

NC(CO)C(=O)NC(CO)C(=O)O

2024.03.5

C(C(C(=O)NC(CO)C(=O)O)N)O

20240905

[ "PM7" ]

SER-SER HR=PW91D H=-211.6

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

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

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

[ 0.01510000042617321, 0.04450000077486038, 0.29499998688697815, 1.5418000221252441, 0.17640000581741333, 0.26660001277923584, 1.919800043106079, 1.1972999572753906, -0.8300999999046326, 2.1728999614715576, -1.1407999992370605, 0.0697999969124794, -0.710099995136261, 0.9539999961853027, -0.05079999938607216, 3.325700044631958, 1.2718000411987305, -0.8921999931335449, 3.679500102996826, 1.8468999862670898, -0.18490000069141388, 1.6319999694824219, 0.8525999784469604, -1.8411999940872192, 1.469499945640564, 2.1888999938964844, -0.6499000191688538, 1.8580000400543213, 0.5665000081062317, 1.2735999822616577, 3.1689000129699707, -1.0901999473571777, 0.24490000307559967, -2.2086000442504883, -1.3592000007629395, 2.4419000148773193, -1.920799970626831, -1.3115999698638916, 0.9487000107765198, -2.4247000217437744, -2.618299961090088, 0.2806999981403351, -0.49300000071525574, -1.1568000316619873, 0.741599977016449, -1.4430999755859375, -1.351199984550476, 3.3633999824523926, -3.8255999088287354, -2.6177000999450684, 0.21559999883174896, -4.213099956512451, -2.392699956893921, 1.0913000106811523, -2.1135001182556152, -2.665600061416626, -0.7825000286102295, -2.079699993133545, -3.522900104522705, 0.8105999827384949, -2.483799934387207, -0.4341000020503998, 0.4952000081539154, 0.12939999997615814, -1.8697999715805054, 1.1125999689102173, 2.0464000701904297, -1.4743000268936157, -0.876800000667572, -3.5525999069213867, -1.442199945449829, 2.646199941635132, -3.8189001083374023, -1.4745999574661255, 3.5980000495910645 ]

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

-885.3344

null

PW91D

kJ/mol

null

-948.797312

kJ/mol

MOPAC_3784/PM7_reference

Serine

3,784

0

1

OCC(C(=O)O)N

3.1.0

NC(CO)C(=O)O

2024.03.5

C(C(C(=O)O)N)O

20240905

[ "PM7" ]

Serine HR=PW91D H=-133.5

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

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

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

[ -0.024700000882148743, 0.09880000352859497, 0.3043999969959259, 0.9365000128746033, 0.020400000736117363, -0.006000000052154064, 1.5712000131607056, 1.3490999937057495, -0.03849999979138374, 3.065700054168701, 1.1502000093460083, -0.18719999492168427, 3.7815001010894775, 0.41620001196861267, 0.43790000677108765, 1.307800054550171, 2.1814000606536865, 1.2422000169754028, -0.08219999819993973, 2.2221999168395996, 1.46589994430542, 1.4223999977111816, -0.6169000267982483, 0.6133999824523926, 1.7232999801635742, 3.199899911880493, 1.1741000413894653, -0.5277000069618225, 2.7888998985290527, 0.802299976348877, 1.6964999437332153, 1.6833000183105469, 2.1524999141693115, 1.1608999967575073, 1.8920999765396118, -0.9365000128746033, 3.552799940109253, 1.9731999635696411, -1.1461999416351318, 4.525199890136719, 1.8694000244140625, -1.3051999807357788 ]

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

-558.564

null

PW91D

kJ/mol

null

-569.898456

kJ/mol

MOPAC_3785/PM7_reference

SF5Cl

3,785

0

1

FS(Cl)(F)(F)(F)F

3.1.0

F[S+4](F)(F)(F)(F)Cl

2024.03.5

FS(F)(F)(F)(F)Cl

20240905

[ "PM7" ]

SF5Cl H=-248.3 HR=WHSMC03

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

[ 16, 9, 9, 9, 9, 9, 17 ]

[ "S", "F", "F", "F", "F", "F", "Cl" ]

[ 0, 0, 0, 1.555400013923645, 0, 0, -0.00009999999747378752, 0, -1.554800033569336, -1.554900050163269, -0.031599998474121094, 0, 0.01769999973475933, -1.555299997329712, -0.010300000198185444, 0.000699999975040555, -0.02019999921321869, 1.5551999807357788, -0.024700000882148743, 2.0940001010894775, 0.015300000086426735 ]

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

-1,038.8872

null

WHSMC03

kJ/mol

null

-1,016.465144

kJ/mol

MOPAC_3786/PM7_reference

SF5OH

3,786

0

1

OS(F)(F)(F)(F)F

3.1.0

O[S+4](F)(F)(F)(F)F

2024.03.5

OS(F)(F)(F)(F)F

20240905

[ "PM7" ]

SF5OH H=-289.9 HR=WHSMC03

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

[ 16, 9, 9, 9, 9, 9, 8, 1 ]

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

[ 0, 0, 0, 1.563599944114685, 0, 0, -0.015699999406933784, 0, -1.552299976348877, -1.5544999837875366, -0.05530000105500221, 0.035999998450279236, 0.029999999329447746, -1.5622999668121338, -0.019700000062584877, 0.02979999966919422, -0.055799998342990875, 1.5679999589920044, -0.03550000116229057, 1.6612999439239502, 0.005499999970197678, 0.3091999888420105, 2.1709001064300537, 0.7512999773025513 ]

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

-1,212.9416

null

WHSMC03

kJ/mol

null

-1,229.024896

kJ/mol

MOPAC_3787/PM7_reference

Si(SiMe3)4 (GUFMOJ)

3,787

0

1

C[Si]([Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)(C)C

3.1.0

C[Si](C)(C)[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C

2024.03.5

C[Si](C)(C)[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C

20240905

[ "PULAY", "PM7" ]

Si(SiMe3)4 (GUFMOJ) H=-159.4 HR=PW91D

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

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

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

[ 0, 0, 0, 2.266400098800659, 0, 0, -0.7562000155448914, 0, -2.1364998817443848, 2.971400022506714, 1.3039000034332275, -1.1593999862670898, 0.09939999878406525, -1.3055000305175781, -3.1875998973846436, -2.6029000282287598, -0.3495999872684479, -2.2309999465942383, -0.4702000021934509, 1.655400037765503, -2.984600067138672, 2.9716999530792236, 0.35179999470710754, 1.708799958229065, 2.970400094985962, -1.656599998474121, -0.5491999983787537, -0.7545999884605408, 1.8508000373840332, 1.0688999891281128, 0.1023000031709671, 3.412899971008301, 0.4636000096797943, -2.601099967956543, 2.109299898147583, 0.8137999773025513, -0.46950000524520874, 1.756700038909912, 2.9265999794006348, -0.7562000155448914, -1.8503999710083008, 1.0679999589920044, 0.09920000284910202, -2.1080000400543213, 2.7242000102996826, -2.6029000282287598, -1.7584999799728394, 1.4179999828338623, -0.4699000120162964, -3.4126999378204346, 0.05860000103712082, 4.067999839782715, 1.3581000566482544, -1.0325000286102295, 2.78410005569458, 1.0723999738693237, -2.2223000526428223, 2.574399948120117, 2.315500020980835, -0.9661999940872192, 1.166200041770935, -1.0806000232696533, -3.3598999977111816, -0.38269999623298645, -1.3549000024795532, -4.181000232696533, 0.04179999977350235, -2.3178999423980713, -2.7516000270843506, -2.9537999629974365, -0.2087000012397766, -3.2695999145507812, -2.8534998893737793, -1.3863999843597412, -1.9471999406814575, -3.2042999267578125, 0.3221000134944916, -1.5942000150680542, 0.5789999961853027, 1.9941999912261963, -2.9319000244140625, -0.7272999882698059, 1.5707999467849731, -4.056300163269043, -1.0993000268936157, 2.4605000019073486, -2.5671000480651855, 4.068600177764893, 0.21639999747276306, 1.691499948501587, 2.7832000255584717, 1.3871999979019165, 2.0413999557495117, 2.5762999057769775, -0.32280001044273376, 2.4876999855041504, 4.0671000480651855, -1.5741000175476074, -0.6599000096321106, 2.5734000205993652, -1.9954999685287476, -1.5217000246047974, 2.7829999923706055, -2.4607999324798584, 0.18320000171661377, 0.04879999905824661, 3.539900064468384, -0.6315000057220459, -0.3824999928474426, 4.298399925231934, 0.9139999747276306, 1.1676000356674194, 3.4514000415802, 0.7498000264167786, -2.854099988937378, 2.36899995803833, -0.22869999706745148, -3.203200101852417, 1.2263000011444092, 1.089400053024292, -2.9488000869750977, 2.946199893951416, 1.4464000463485718, 0.5807999968528748, 1.5470999479293823, 3.193700075149536, -0.7318999767303467, 2.7253000736236572, 3.3901000022888184, -1.094599962234497, 0.9890000224113464, 3.414400100708008, 1.1677000522613525, -2.3624000549316406, 2.6164000034332275, -0.3781999945640564, -2.9482998847961426, 3.2604000568389893, 0.03500000014901161, -1.2266000509262085, 3.385499954223633, -2.856600046157837, -0.9846000075340271, 2.162899971008301, -3.2046000957489014, -1.5571000576019287, 0.5146999955177307, -2.950700044631958, -2.724299907684326, 1.8277000188827515, 0.5802000164985657, -3.5378000736236572, -0.2574000060558319, -1.0960999727249146, -3.452699899673462, -0.8493000268936157, -0.7305999994277954, -4.298399925231934, 0.6662999987602234 ]

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

-666.9296

null

PW91D

kJ/mol

null

-650.201968

kJ/mol

MOPAC_3788/PM7_reference

Si2C4S2 (CADLOI)

3,788

0

1

C[Si]1(C)S[Si](S1)(C)C

3.1.0

C[Si]1(C)S[Si](C)(C)S1

2024.03.5

C[Si]1(C)S[Si](C)(C)S1

20240905

[ "PM7" ]

Si2C4S2 (CADLOI) H=-111.8 HR=PW91D

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

[ 14, 14, 6, 16, 1, 1, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.906899929046631, 0, 0, 3.990499973297119, 0, 1.5054999589920044, 1.4524999856948853, -1.5902999639511108, 0.0020000000949949026, 3.404400110244751, -0.01600000075995922, 2.44569993019104, 4.660099983215332, -0.8827999830245972, 1.5254000425338745, 1.454300045967102, 1.5901999473571777, 0.0003000000142492354, 3.988600015640259, -0.003700000001117587, -1.5068000555038452, -1.0820000171661377, 0.0038999998942017555, -1.506600022315979, -1.0839999914169312, 0.003700000001117587, 1.5051000118255615, 4.6529998779296875, 0.8827999830245972, -1.5331000089645386, 3.4014999866485596, 0.002899999963119626, -2.446500062942505, 4.640399932861328, -0.8995000123977661, -1.5377999544143677, -1.7477999925613403, -0.881600022315979, -1.532099962234497, -0.4952000081539154, -0.00419999985024333, -2.446500062942505, -1.7324999570846558, 0.9004999995231628, -1.5379999876022339, -1.7490999698638916, -0.8823000192642212, 1.5302000045776367, -0.498199999332428, -0.003599999938160181, 2.44569993019104, -1.7350000143051147, 0.8999999761581421, 1.5355000495910645, 4.63730001449585, 0.8992999792098999, 1.5413999557495117 ]

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

-467.7712

null

PW91D

kJ/mol

null

-416.550672

kJ/mol

MOPAC_3789/PM7_reference

Si2Cl6C2 (FAZKUM)

3,789

0

1

ClC(=C([Si](Cl)(Cl)Cl)Cl)[Si](Cl)(Cl)Cl

3.1.0

ClC(=C(Cl)[Si](Cl)(Cl)Cl)[Si](Cl)(Cl)Cl

2024.03.5

C(=C([Si](Cl)(Cl)Cl)Cl)([Si](Cl)(Cl)Cl)Cl

20240905

[ "PM7" ]

Si2Cl6C2 (FAZKUM) H=-222.6 HR=PW91D

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

[ 14, 17, 17, 6, 6, 17, 14, 17, 17, 17, 17, 17 ]

[ "Si", "Cl", "Cl", "C", "C", "Cl", "Si", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.0002999305725098, 0, 0, -0.7024000287055969, 0, -1.8727999925613403, -0.5708000063896179, 1.5155999660491943, 0.8296999931335449, -0.30230000615119934, 2.765399932861328, 0.4381999969482422, 0.6626999974250793, 3.0069000720977783, -0.9596999883651733, -0.8751999735832214, 4.278500080108643, 1.2711000442504883, -2.8757998943328857, 4.281300067901611, 1.2563999891281128, -0.18709999322891235, 4.26800012588501, 3.149399995803833, -0.20200000703334808, 5.908400058746338, 0.32989999651908875, -1.5360000133514404, 1.2726999521255493, 2.2272000312805176, -0.6647999882698059, -1.6253000497817993, 0.9546999931335449 ]

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

-931.3584

null

PW91D

kJ/mol

null

-1,034.648808

kJ/mol

MOPAC_3790/PM7_reference

Si2Cl6H2N (GILQEX)

3,790

0

1

CN([SiH](Cl)Cl)[SiH](Cl)Cl

3.1.0

CN([SiH](Cl)Cl)[SiH](Cl)Cl

2024.03.5

CN([SiH](Cl)Cl)[SiH](Cl)Cl

20240905

[ "PM7" ]

Si2Cl6H2N (GILQEX) H=-184.0 HR=PW91D

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

[ 14, 17, 17, 1, 7, 14, 17, 17, 1, 6, 1, 1, 1 ]

[ "Si", "Cl", "Cl", "H", "N", "Si", "Cl", "Cl", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 2.0216000080108643, 0, 0, -0.5911999940872192, 0, -1.931399941444397, -0.49470001459121704, 1.197700023651123, 0.6836000084877014, -0.5928000211715698, -1.4571000337600708, 0.8012999892234802, -1.5880999565124512, -1.6124000549316406, 2.249300003051758, -0.5691999793052673, -2.6301000118255615, 3.6670000553131104, -3.2393999099731445, -2.691800117492676, 1.8144999742507935, -1.9635000228881836, -0.2913999855518341, 2.7597999572753906, -0.2224999964237213, -2.7416999340057373, 0.13339999318122864, 0.8414000272750854, -2.7681000232696533, -0.19339999556541443, -0.8565999865531921, -2.9433999061584473, -0.7602999806404114, -0.32100000977516174, -3.634000062942505, 0.7893000245094299 ]

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

-769.856

null

PW91D

kJ/mol

null

-768.416704

kJ/mol

MOPAC_3791/PM7_reference

SiC2S2 (GUMZUJ)

3,791

0

1

C[Si]1(C)Sc2c(S1)cccc2

3.1.0

C[Si]1(C)Sc2ccccc2S1

2024.03.5

C[Si]1(C)SC2=C(C=CC=C2)S1

20240905

[ "PM7" ]

SiC2S2 (GUMZUJ) H=-20.8 HR=PW91D

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

[ 14, 16, 16, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.1284000873565674, 0, 0, -0.3930000066757202, 0, -2.092900037765503, -0.6901000142097473, 1.5084999799728394, 0.8324000239372253, 1.528499960899353, 0.039900001138448715, -4.034999847412109, 0.6996999979019165, 0.048500001430511475, -4.745299816131592, 2.8385000228881836, 0.04450000077486038, -4.511899948120117, 3.0227999687194824, 0.05490000173449516, -5.585299968719482, 3.910900115966797, 0.0357000008225441, -3.6212000846862793, 4.93209981918335, 0.039400000125169754, -3.9999001026153564, 3.683199882507324, 0.02280000038444996, -2.246000051498413, 4.53380012512207, 0.017799999564886093, -1.562000036239624, 2.375, 0.01590000092983246, -1.7680000066757202, -1.7940000295639038, 1.5521999597549438, 0.7505999803543091, -0.29600000381469727, 2.4467999935150146, 0.392300009727478, -0.444599986076355, 1.5296000242233276, 1.9124000072479248, -0.6916999816894531, -1.5099999904632568, 0.8277000188827515, -0.29820001125335693, -2.4474000930786133, 0.38510000705718994, -0.4453999996185303, -1.534600019454956, 1.9076000452041626, -1.795799970626831, -1.5521999597549438, 0.7475000023841858, 1.299299955368042, 0.02199999988079071, -2.66129994392395 ]

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

-87.0272

null

PW91D

kJ/mol

null

-109.696112

kJ/mol

MOPAC_3792/PM7_reference

SiC3Br (BRMSAD)

3,792

0

1

C[Si]12C[Si]3(C)C[Si](C1)(C)C[Si](C2)(C3)Br

3.1.0

C[Si]12C[Si]3(C)C[Si](C)(C1)C[Si](Br)(C2)C3

2024.03.5

C[Si]12C[Si]3(C)C[Si](C)(C1)C[Si](C2)(C3)Br

20240905

[ "PM7" ]

SiC3Br (BRMSAD) H=-140.1 HR=PW91D

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

[ 35, 14, 6, 14, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 14, 14 ]

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

[ 0, 0, 0, 2.20989990234375, 0, 0, 2.8317999839782715, 0, 1.781000018119812, 4.73199987411499, -1.5633000135421753, -0.8968999981880188, 5.35230016708374, 3.081700086593628, -1.7761000394821167, 5.35099983215332, -1.5542000532150269, 0.895799994468689, 5.359399795532227, -0.006200000178068876, -1.7798000574111938, 5.3471999168396, -0.006399999838322401, 3.5660998821258545, 2.831399917602539, -1.5432000160217285, -0.8899999856948853, 2.836199998855591, 1.5392999649047852, -0.8909000158309937, 5.36329984664917, 1.5353000164031982, 0.8942000269889832, 5.344200134277344, -3.0917000770568848, -1.7812000513076782, 6.455100059509277, 3.1382999420166016, -1.7684999704360962, 4.9721999168396, 4.002500057220459, -1.2985999584197998, 5.02839994430542, 3.1001999378204346, -2.831899881362915, 6.47189998626709, -1.5870000123977661, 0.9154000282287598, 5.003399848937988, -2.4779999256134033, 1.4286999702453613, 6.480599880218506, -0.00800000037997961, -1.8106000423431396, 5.019400119781494, -0.00570000009611249, -2.8487000465393066, 6.450500011444092, 0.012299999594688416, 3.6098999977111816, 5.0106000900268555, -0.906000018119812, 4.111700057983398, 4.980599880218506, 0.8737999796867371, 4.123700141906738, 2.444999933242798, 0.8996999859809875, 2.3313000202178955, 2.440000057220459, -0.8955000042915344, 2.3343000411987305, 2.4395999908447266, -2.4686999320983887, -0.38839998841285706, 2.4437999725341797, -1.5716999769210815, -1.9436999559402466, 2.4479000568389893, 2.467600107192993, -0.3919000029563904, 2.4505999088287354, 1.5687999725341797, -1.9455000162124634, 6.484899997711182, 1.5513999462127686, 0.9061999917030334, 5.031599998474121, 2.462599992752075, 1.4305000305175781, 6.447700023651123, -3.130500078201294, -1.8055000305175781, 4.993100166320801, -4.014599800109863, -1.2862000465393066, 4.990600109100342, -3.1236000061035156, -2.8271000385284424, 4.731800079345703, -0.006399999838322401, 1.801300048828125, 4.7368998527526855, 1.55239999294281, -0.8960999846458435 ]

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

-586.1784

null

PW91D

kJ/mol

null

-589.835216

kJ/mol

MOPAC_3793/PM7_reference

SiC3Cl (GUHHAS)

3,793

0

1

C[Si](Cl)(C)C

3.1.0

C[Si](C)(C)Cl

2024.03.5

C[Si](C)(C)Cl

20240905

[ "PM7" ]

SiC3Cl (GUHHAS) H=-88.2 HR=PW91D

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

[ 14, 6, 6, 17, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8574999570846558, 0, 0, -0.6596999764442444, 0, -1.736299991607666, -0.6273999810218811, 1.7035000324249268, 0.9185000061988831, 2.264699935913086, 0.05660000070929527, 1.02839994430542, 2.265500068664551, 0.8651000261306763, -0.5582000017166138, 2.2730000019073486, -0.913100004196167, -0.4659999907016754, -0.3714999854564667, -0.9133999943733215, -2.289599895477295, -0.28369998931884766, 0.8651999831199646, -2.3162999153137207, -0.6590999960899353, -1.4507999420166016, 0.9542999863624573, -0.28619998693466187, -1.4569000005722046, 1.996999979019165, -1.7653000354766846, -1.4364999532699585, 1.0051000118255615, -0.36660000681877136, -2.41510009765625, 0.49799999594688416, -1.7657999992370605, 0.054999999701976776, -1.7513999938964844 ]

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

-369.0288

null

PW91D

kJ/mol

null

-328.88332

kJ/mol

MOPAC_3794/PM7_reference

SiC3N(+) (CASKIQ)

3,794

1

C[Si+](N1[CH]C=CC=C1)(C)C

3.1.0

C[Si](C)(C)N1C=CC=C[CH-]1

2024.03.5

C[Si](C)(C)N1C=CC=C[CH]1

20240905

[ "CHARGE=1", "PM7" ]

SiC3N(+) (CASKIQ) H=123.9 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 ]

[ 14, 7, 6, 1, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8794000148773193, 0, 0, -0.5288000106811523, 0, -1.7697999477386475, 1.982200026512146, -1.7556999921798706, -1.222499966621399, -0.5235000252723694, -1.532099962234497, 0.8877999782562256, -0.5817999839782715, 1.5199999809265137, 0.8738999962806702, 2.6019999980926514, 0.9488000273704529, 0.6682999730110168, 3.9972000122070312, 0.9355999827384949, 0.6746000051498413, 4.684800148010254, -0.06340000033378601, -0.010499999858438969, 3.9482998847961426, -1.031499981880188, -0.6916999816894531, 2.5553998947143555, -0.9821000099182129, -0.6747000217437744, -1.6345000267028809, 0.11490000039339066, -1.8583999872207642, -0.2768000066280365, -0.9365000128746033, -2.306299924850464, -0.09099999815225601, 0.8410999774932861, -2.347399950027466, -1.6330000162124634, -1.5809999704360962, 0.9869999885559082, -0.12449999898672104, -1.583899974822998, 1.922700047492981, -0.22190000116825104, -2.4655001163482666, 0.3716000020503998, -1.6965999603271484, 1.576300024986267, 0.8654000163078308, -0.29179999232292175, 1.5499999523162842, 1.9438999891281128, -0.2345000058412552, 2.4595000743865967, 0.39719998836517334, 2.06820011138916, 1.7481000423431396, 1.217900037765503, 4.543300151824951, 1.7148000001907349, 1.2218999862670898, 5.7829999923706055, -0.08820000290870667, -0.014499999582767487, 4.456200122833252, -1.8336000442504883, -1.2425999641418457 ]

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

518.3976

null

PW91D

kJ/mol

null

492.628344

kJ/mol

MOPAC_3795/PM7_reference

SiC3S(-) (ITIBOC)

3,795

-1

1

CC(O[Si](OC(C)C)(OC(C)C)[S-])C

3.1.0

CC(C)O[Si]([S-])(OC(C)C)OC(C)C

2024.03.5

CC(C)O[Si](OC(C)C)(OC(C)C)[S]

20240905

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

SiC3S(-) (ITIBOC) H=-317.9 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 ]

[ 16, 14, 8, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 8, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1, 8, 6, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.000699996948242, 0, 0, 2.625200033187866, 0, 1.4886000156402588, 3.4107000827789307, 0.6477000117301941, 2.398400068283081, 3.1066999435424805, 0.18330000340938568, 3.3747000694274902, 3.1552999019622803, 2.1677000522613525, 2.4400999546051025, 2.085700035095215, 2.3668999671936035, 2.5859999656677246, 3.7167000770568848, 2.64490008354187, 3.2404000759124756, 3.4293999671936035, 2.63700008392334, 1.486799955368042, 4.9120001792907715, 0.3682999908924103, 2.138400077819824, 5.086999893188477, -0.7092000246047974, 2.0685999393463135, 5.530600070953369, 0.7760999798774719, 2.9356000423431396, 5.227799892425537, 0.8126000165939331, 1.1891000270843506, 2.6322999000549316, 1.2935999631881714, -0.7232000231742859, 3.291800022125244, 1.8344000577926636, -1.785599946975708, 2.8742001056671143, 2.8740999698638916, -1.8609000444412231, 3.052000045776367, 1.0784000158309937, -3.107300043106079, 1.975600004196167, 1.010200023651123, -3.3138999938964844, 3.5390000343322754, 1.5751999616622925, -3.9437999725341797, 3.4209001064300537, 0.04769999906420708, -3.0445001125335693, 4.810299873352051, 1.909000039100647, -1.4814000129699707, 4.973499774932861, 2.422600030899048, -0.5292999744415283, 5.342599868774414, 2.4416000843048096, -2.2667999267578125, 5.234499931335449, 0.9050999879837036, -1.3867000341415405, 2.5917999744415283, -1.301200032234192, -0.7416999936103821, 3.44569993019104, -2.3654000759124756, -0.7128000259399414, 3.0773000717163086, -3.0137999057769775, -1.5526000261306763, 3.3756000995635986, -3.1429998874664307, 0.6175000071525574, 2.3399999141693115, -3.4409000873565674, 0.8248000144958496, 4.001800060272217, -4.032299995422363, 0.5910000205039978, 3.6900999546051025, -2.51200008392334, 1.457900047302246, 4.903299808502197, -1.9305000305175781, -1.001099944114685, 4.941199779510498, -1.3314000368118286, -1.9163000583648682, 5.555600166320801, -2.793800115585327, -1.1176999807357788, 5.290500164031982, -1.3076000213623047, -0.18850000202655792 ]

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

-1,330.0936

null

PW91D

kJ/mol

null

-1,237.589544

kJ/mol

MOPAC_3796/PM7_reference

SiC4 (BAWNUI)

3,796

0

1

N#C[Si](C)(C)C

3.1.0

C[Si](C)(C)C#N

2024.03.5

C[Si](C)(C)C#N

20240905

[ "PM7" ]

SiC4 (BAWNUI) H=-9.7 HR=PW91D

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

[ 14, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 7 ]

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

[ 0, 0, 0, 1.7757999897003174, 0, 0, -0.6049000024795532, 0, -1.7618999481201172, -0.6000999808311462, 1.5270999670028687, 0.8824999928474426, -1.7093000411987305, 0.005200000014156103, -1.8149000406265259, -0.24469999969005585, 0.8877999782562256, -2.3157999515533447, -0.2538999915122986, 2.4500999450683594, 0.37959998846054077, -0.2321999967098236, 1.5652999877929688, 1.9254000186920166, -1.704200029373169, 1.569200038909912, 0.9217000007629395, -0.6003999710083008, -1.5261000394821167, 0.883899986743927, -0.25360000133514404, -0.8931999802589417, -2.3125998973846436, -0.2551000118255615, -2.4498000144958496, 0.38179999589920044, -0.23199999332427979, -1.5636999607086182, 1.9266999959945679, -1.7044999599456787, -1.5674999952316284, 0.9236000180244446, 2.9339001178741455, 0.00009999999747378752, 0.0010999999940395355 ]

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

-40.5848

null

PW91D

kJ/mol

null

-113.248328

kJ/mol

MOPAC_3797/PM7_reference

SiC4(-) (FOGMET)

3,797

-1

1

C[Si-](C1=CC=C[CH]1)(C)C

3.1.0

C[Si](C)(C)c1ccc[cH-]1

2024.03.5

C[Si](C)(C)C1=CC=C[CH]1

20240905

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

SiC4(-) (FOGMET) H=-19.7 HR=PW91D

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

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

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

[ 0, 0, 0, 1.8894000053405762, 0, 0, -0.642300009727478, 0, -1.6730999946594238, -1.6074999570846558, -0.8921999931335449, -2.210599899291992, -2.0927999019622803, -1.7014000415802002, -1.715000033378601, -1.8321000337600708, -0.5304999947547913, -3.5527000427246094, -2.5007998943328857, -1.0083999633789062, -4.224100112915039, -1.0117000341415405, 0.5805000066757202, -3.85479998588562, -0.9606000185012817, 1.0774999856948853, -4.791100025177002, -0.2768999934196472, 0.911300003528595, -2.7007999420166016, 0.424699991941452, 1.7117999792099, -2.641900062561035, -0.5717999935150146, 1.5338000059127808, 0.9463000297546387, -0.5892000198364258, -1.5246000289916992, 0.9419000148773193, 2.3022000789642334, 0.033399999141693115, 1.0154999494552612, 2.261399984359741, 0.8700000047683716, -0.5647000074386597, 2.2620999813079834, -0.9050999879837036, -0.5055000185966492, -0.16660000383853912, 1.566499948501587, 1.9645999670028687, -1.6718000173568726, 1.5496000051498413, 0.9994999766349792, -0.25440001487731934, 2.440999984741211, 0.4074999988079071, -0.1745000034570694, -1.5678000450134277, 1.9567999839782715, -1.6892000436782837, -1.5233999490737915, 1.0075000524520874, -0.29089999198913574, -2.436500072479248, 0.39890000224113464 ]

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

-82.4248

null

PW91D

kJ/mol

null

-151.782968

kJ/mol

MOPAC_3798/PM7_reference

SiCl4N2 (JEPCOW)

3,798

0

1

Cl[Si](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(Cl)(Cl)Cl

3.1.0

Cl[Si+2](Cl)(Cl)(Cl)(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[Si](N2C=CC=C[CH]2)(Cl)(Cl)(Cl)Cl

20240905

[ "PM7" ]

SiCl4N2 (JEPCOW) H=-93.4 HR=PW91D

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

[ 14, 17, 7, 6, 6, 6, 6, 6, 17, 17, 17, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Si", "Cl", "N", "C", "C", "C", "C", "C", "Cl", "Cl", "Cl", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.15310001373291, 0, 0, -0.0010000000474974513, 0, -1.9738999605178833, 0.823199987411499, -0.8309000134468079, -2.6735999584198, 0.8398000001907349, -0.849399983882904, -4.070499897003174, -0.004100000020116568, -0.0015999999595806003, -4.780700206756592, -0.8464000225067139, 0.8468000292778015, -4.069300174713135, -0.8271999955177307, 0.8299999833106995, -2.672499895095825, -2.15339994430542, -0.00039999998989515007, 0.001500000013038516, 0.023499999195337296, 2.152899980545044, -0.0008999999845400453, -0.024000000208616257, -2.1531999111175537, 0.0003000000142492354, 0.00009999999747378752, 0.0010999999940395355, 1.9738999605178833, -0.8226000070571899, 0.8341000080108643, 2.6728999614715576, 0.8216999769210815, -0.8324999809265137, 2.6737000942230225, -0.8414999842643738, 0.8514999747276306, 4.069699764251709, 0.8384000062942505, -0.8508999943733215, 4.0706000328063965, -0.0017999999690800905, 0.0003000000142492354, 4.781000137329102, 1.502500057220459, -1.5145000219345093, -2.1254000663757324, 1.5151000022888184, -1.5298000574111938, -4.588799953460693, -0.005499999970197678, -0.002199999988079071, -5.871500015258789, -1.5233999490737915, 1.5262999534606934, -4.586900234222412, -1.5054999589920044, 1.513800024986267, -2.123500108718872, -1.498900055885315, 1.5202000141143799, 2.124000072479248, 1.4988000392913818, -1.518399953842163, 2.125499963760376, -1.5154999494552612, 1.5336999893188477, 4.587500095367432, 1.5111000537872314, -1.534000039100647, 4.588900089263916, -0.002899999963119626, -0.00019999999494757503, 5.871799945831299 ]

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

-390.7856

null

PW91D

kJ/mol

null

-556.459448

kJ/mol

MOPAC_3799/PM7_reference

SiF3C (BAZGUF)

3,799

0

1

COC[Si](F)(F)F

3.1.0

COC[Si](F)(F)F

2024.03.5

COC[Si](F)(F)F

20240905

[ "PM7" ]

SiF3C (BAZGUF) H=-330.5 HR=PW91D

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

[ 14, 9, 9, 6, 9, 1, 1, 6, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 1.5583000183105469, 0, 0, -0.4677000045776367, 0, -1.4912999868392944, -0.7235999703407288, -1.5051000118255615, 0.8482000231742859, -0.4862000048160553, 1.3343000411987305, 0.642300009727478, -0.384799987077713, -2.4574999809265137, 0.3668000102043152, -1.8427000045776367, -1.4867000579833984, 0.8342000246047974, -0.7978000044822693, -2.482800006866455, 2.994499921798706, -0.3147999942302704, -2.308500051498413, 3.9646999835968018, -1.8825000524520874, -2.373500108718872, 3.085700035095215, -0.5317999720573425, -3.4719998836517334, 2.6110000610351562, -0.2476000040769577, -1.4544999599456787, 2.1875998973846436 ]

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

-1,382.812

null

PW91D

kJ/mol

null

-1,347.047168

kJ/mol

MOPAC_3800/PM7_reference

SiF3N2 (CEWVEF)

3,800

0

1

CN1C[C]2N([Si]1(F)(F)F)C=CC=C2

3.1.0

CN1C[C-]2C=CC=CN2[Si+]1(F)(F)F

2024.03.5

CN1C[C]2C=CC=CN2[Si]1(F)(F)F

20240905

[ "PM7" ]

SiF3N2 (CEWVEF) H=-271.5 HR=PW91D

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

[ 14, 9, 9, 7, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 9, 1, 1, 1, 1, 1 ]

[ "Si", "F", "F", "N", "N", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "F", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.590999960899353, 0, 0, -0.10930000245571136, 0, -1.5967999696731567, 0.18119999766349792, -0.1307000070810318, 2.0199999809265137, -0.8255000114440918, 1.573099970817566, 0.3305000066757202, -0.44780001044273376, 0.8920999765396118, 2.6572000980377197, -0.4674000144004822, 0.9980000257492065, 4.0503997802734375, 0.17710000276565552, 0.019099999219179153, 4.8018999099731445, 0.8205999732017517, -1.0305999517440796, 4.14900016784668, 0.8083000183105469, -1.082200050354004, 2.7511000633239746, -1.1162999868392944, 1.8897000551223755, 1.743299961090088, -1.8499000072479248, 2.1393001079559326, -0.5605000257492065, -0.9758999943733215, 1.829800009727478, 4.531700134277344, 0.17810000479221344, 0.07400000095367432, 5.891900062561035, 1.3322999477386475, -1.8078999519348145, 4.714099884033203, 1.3140000104904175, -1.9011000394821167, 2.210099935531616, -0.7087000012397766, -1.4230999946594238, 0.12470000237226486, -1.9677000045776367, 3.218600034713745, -0.3398999869823456, -1.534000039100647, 2.0876998901367188, -1.6223000288009644, -2.8420000076293945, 1.6603000164031982, -0.47870001196861267, -2.212899923324585, 1.9249999523162842, 1.964900016784668, -0.7210999727249146, 2.919600009918213, 1.957200050354004 ]

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

-1,135.956

null

PW91D

kJ/mol

null

-1,126.56292

kJ/mol