molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_3801/PM7_reference

SiF4Cl, anion

3,801

-1

1

[F-][Si](Cl)(F)(F)F

3.1.0

F[Si+](F)(F)(F)Cl

2024.03.5

F[Si](F)(F)(F)Cl

20240905

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

SiF4Cl, anion H=-465.3 HR=LM1985

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

[ 9, 14, 9, 9, 9, 17 ]

[ "F", "Si", "F", "F", "F", "Cl" ]

[ 0, 0, 0, 1.6227999925613403, 0, 0, 1.6260000467300415, 0, 1.5952999591827393, 1.6198999881744385, -1.38100004196167, -0.7986999750137329, 1.6212999820709229, 1.3818000555038452, -0.7972000241279602, 3.7873001098632812, 0.002199999988079071, 0.0006000000284984708 ]

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

-1,946.8152

null

LM1985

kJ/mol

null

-1,962.521936

kJ/mol

MOPAC_3802/PM7_reference

SiF6(2-) (JIJKOC)

3,802

-2

1

F[Si-2](F)(F)(F)(F)F

3.1.0

F[Si+2](F)(F)(F)(F)F

2024.03.5

F[Si](F)(F)(F)(F)F

20240905

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

SiF6(2-) (JIJKOC) H=-525.7 HR=PW91D

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

[ 14, 9, 9, 9, 9, 9, 9 ]

[ "Si", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.6658999919891357, 0, 0, -0.005200000014156103, 0, -1.666100025177002, -1.6658999919891357, -0.016100000590085983, 0.002300000051036477, -0.010700000450015068, 1.6656999588012695, -0.007300000172108412, 0.014499999582767487, -1.666200041770935, 0.002199999988079071, 0, 0.009499999694526196, 1.6657999753952026 ]

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

-2,199.5288

null

PW91D

kJ/mol

null

-2,247.14272

kJ/mol

MOPAC_3803/PM7_reference

SiH

3,803

0

2

[SiH]

3.1.0

[SiH-3]

2024.03.5

[SiH]

20240905

[ "PM7" ]

SiH HR=WEPS1982 H=86.3

[ 1, 2 ]

[ 14, 1 ]

[ "Si", "H" ]

[ 0, 0, 0, 1.4299999475479126, 0, 0 ]

[ 1, 2, 1 ]

361.0792

null

WEPS1982

kJ/mol

null

380.246104

kJ/mol

MOPAC_3804/PM7_reference

SiH2CBr (ZUHPIB)

3,804

0

1

Br[SiH2]CC[SiH2]Br

3.1.0

Br[SiH2]CC[SiH2]Br

2024.03.5

C(C[SiH2]Br)[SiH2]Br

20240905

[ "PM7" ]

SiH2CBr (ZUHPIB) H=-64.1 HR=PW91D

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

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

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

[ 0, 0, 0, 2.1995999813079834, 0, 0, 2.867799997329712, 0, 1.745300054550171, 2.696199893951416, 1.1627999544143677, -0.7261999845504761, 2.6979000568389893, -1.1953999996185303, -0.6718000173568726, 3.987299919128418, -0.07919999957084656, 1.67739999294281, 2.5360000133514404, -0.9557999968528748, 2.234999895095825, 2.4442999362945557, 1.226199984550476, 2.575700044631958, 3.119999885559082, 1.2318999767303467, 4.318900108337402, 5.3196001052856445, 1.2551000118255615, 4.293399810791016, 2.639400005340576, 0.06300000101327896, 5.045499801635742, 2.614799976348877, 2.422800064086914, 4.993199825286865, 1.3250999450683594, 1.305400013923645, 2.6452999114990234, 2.773099899291992, 2.1823999881744385, 2.0845999717712402 ]

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

-268.1944

null

PW91D

kJ/mol

null

-248.307848

kJ/mol

MOPAC_3805/PM7_reference

SiH3O (BAHTAF)

3,805

0

1

CC(=O)O[SiH3]

3.1.0

CC(=O)O[SiH3]

2024.03.5

CC(=O)O[SiH3]

20240905

[ "PM7" ]

SiH3O (BAHTAF) H=-117.9 HR=PW91D

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

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

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

[ 0, 0, 0, 1.6136000156402588, 0, 0, -0.5483999848365784, 0, -1.3488999605178833, 2.3864998817443848, -1.766800045967102, -1.1181999444961548, 3.933300018310547, -0.18719999492168427, -0.1307000070810318, -0.5422000288963318, -1.1383999586105347, 0.7279999852180481, -0.362199991941452, 1.236799955368042, 0.6776000261306763, 4.7480998039245605, -0.8708000183105469, -0.41760000586509705, 4.011499881744385, 0.011900000274181366, 0.949999988079071, 4.095399856567383, 0.7753000259399414, -0.6420000195503235, 2.6054999828338623, -0.7675999999046326, -0.4878000020980835 ]

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

-493.2936

null

PW91D

kJ/mol

null

-507.385312

kJ/mol

MOPAC_3806/PM7_reference

Silane

3,806

0

1

[SiH4]

3.1.0

[SiH4]

2024.03.5

[SiH4]

20240905

[ "PM7" ]

Silane H=8.2 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 1, 14, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4523999691009521, 0, 0, 1.9365999698638916, 0, 1.3694000244140625, 1.9365999698638916, 1.1858999729156494, -0.6847000122070312, 1.9365999698638916, -1.1858999729156494, -0.6847000122070312 ]

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

34.3088

null

JANAF86

kJ/mol

null

53.751848

kJ/mol

MOPAC_3807/PM7_reference

Silicon bromide

3,807

0

2

[Si]Br

3.1.0

[Si-3]Br

2024.03.5

[Si]Br

20240905

[ "OPEN(1,3)", "PM7" ]

Silicon bromide H=50.00 HR=WEPS1982

[ 1, 2 ]

[ 14, 35 ]

[ "Si", "Br" ]

[ 0, 0, 0, 2.2876999378204346, 0, 0 ]

[ 1, 2, 1 ]

209.2

null

WEPS1982

kJ/mol

null

287.9638

kJ/mol

MOPAC_3808/PM7_reference

Silicon chloride

3,808

0

2

[Si]Cl

3.1.0

[Si-3]Cl

2024.03.5

[Si]Cl

20240905

[ "OPEN(1,2)", "PM7" ]

Silicon chloride HWT=0.5 H=45.3 HR=WEPS1982

[ 1, 2 ]

[ 14, 17 ]

[ "Si", "Cl" ]

[ 0, 0, 0, 2.095099925994873, 0, 0 ]

[ 1, 2, 1 ]

189.5352

null

WEPS1982

kJ/mol

null

194.894904

kJ/mol

MOPAC_3809/PM7_reference

Silicon dibromide

3,809

0

1

Br[Si]Br

3.1.0

Br[Si-2]Br

2024.03.5

[Si](Br)Br

20240905

[ "PM7" ]

Silicon dibromide HR=RW1983 H=-9.6

[ 1, 2, 3 ]

[ 14, 35, 35 ]

[ "Si", "Br", "Br" ]

[ 0, 0, 0, 2.0676000118255615, 0, 0, -2.0673000812530518, 0, -0.030300000682473183 ]

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

-40.1664

null

RW1983

kJ/mol

null

-44.99892

kJ/mol

MOPAC_3810/PM7_reference

Silicon dichloride

3,810

0

1

Cl[Si]Cl

3.1.0

Cl[Si-2]Cl

2024.03.5

[Si](Cl)Cl

20240905

[ "SHIFT=300", "PM7" ]

Silicon dichloride HR=RW1983 H=-40.6

[ 1, 2, 3 ]

[ 14, 17, 17 ]

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

[ 0, 0, 0, 1.9235999584197998, 0, 0, -1.9235999584197998, 0, -0.009800000116229057 ]

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

-169.8704

null

RW1983

kJ/mol

null

-80.588024

kJ/mol

MOPAC_3811/PM7_reference

Silicon difluoride

3,811

0

1

F[Si]F

3.1.0

F[Si-2]F

2024.03.5

F[Si]F

20240905

[ "PM7" ]

Silicon difluoride H=-141.2 HR=RW1983

[ 1, 2, 3 ]

[ 14, 9, 9 ]

[ "Si", "F", "F" ]

[ 0, 0, 0, 1.5219999551773071, 0, 0, -1.520900011062622, 0, -0.05889999866485596 ]

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

-590.7808

null

RW1983

kJ/mol

null

-494.469304

kJ/mol

MOPAC_3812/PM7_reference

Silicon diiodide

3,812

0

1

I[Si]I

3.1.0

I[Si-2]I

2024.03.5

[Si](I)I

20240905

[ "PM7" ]

Silicon diiodide HR=RW1983 H=22

[ 1, 2, 3 ]

[ 14, 53, 53 ]

[ "Si", "I", "I" ]

[ 0, 0, 0, 2.245800018310547, 0, 0, -2.245800018310547, 0, -0.003700000001117587 ]

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

92.048

null

RW1983

kJ/mol

null

91.470608

kJ/mol

MOPAC_3813/PM7_reference

Silicon dioxide

3,813

0

1

[O][Si][O]

3.1.0

[O-][Si-2][O-]

2024.03.5

[O][Si][O]

20240905

[ "PM7" ]

Silicon dioxide H=-73.0 HR=JANAF86

[ 1, 2, 3 ]

[ 14, 8, 8 ]

[ "Si", "O", "O" ]

[ 0, 0, 0, 1.3832999467849731, 0, 0, -1.3832000494003296, 0, -0.0006000000284984708 ]

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

-305.432

null

JANAF86

kJ/mol

null

-471.356888

kJ/mol

MOPAC_3814/PM7_reference

Silicon fluoride

3,814

0

2

F[Si]

3.1.0

F[Si-3]

2024.03.5

F[Si]

20240905

[ "GEO-OK", "OPEN(1,2)", "PM7" ]

Silicon fluoride H=1.7 HR=WEPS1982

[ 1, 2 ]

[ 14, 9 ]

[ "Si", "F" ]

[ 0, 0, 0, 1.5752999782562256, 0, 0 ]

[ 1, 2, 1 ]

7.1128

null

WEPS1982

kJ/mol

null

-89.930896

kJ/mol

MOPAC_3815/PM7_reference

Silicon pentachloride, anion

3,815

-1

1

[Cl-][Si](Cl)(Cl)(Cl)Cl

3.1.0

Cl[Si+](Cl)(Cl)(Cl)Cl

2024.03.5

[Si](Cl)(Cl)(Cl)(Cl)Cl

20240905

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

Silicon pentachloride, anion H=-237.2 HR=LM1985

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

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

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

[ 0, 0, 0, 2.1689999103546143, 0, 0, 2.169100046157837, 0, 2.0671000480651855, 2.1682000160217285, -1.7898000478744507, -1.0343999862670898, 2.1696999073028564, 1.7905000448226929, -1.0328999757766724, 4.338099956512451, 0.0008999999845400453, 0 ]

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

-992.4448

null

LM1985

kJ/mol

null

-1,020.322792

kJ/mol

MOPAC_3816/PM7_reference

Silicon pentafluoride, anion

3,816

-1

1

[F-][Si](F)(F)(F)F

3.1.0

F[Si+](F)(F)(F)F

2024.03.5

F[Si](F)(F)(F)F

20240905

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

Silicon pentafluoride, anion H=-507.1 HR=LM1985

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

[ 9, 14, 9, 9, 9, 9 ]

[ "F", "Si", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.628100037574768, 0, 0, 1.6282000541687012, 0, 1.5995999574661255, 1.6277999877929688, -1.3847999572753906, -0.800599992275238, 1.628000020980835, 1.385599970817566, -0.7991999983787537, 3.2560999393463135, -0.0003000000142492354, -0.00009999999747378752 ]

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

-2,121.7064

null

LM1985

kJ/mol

null

-2,165.82668

kJ/mol

MOPAC_3817/PM7_reference

Silicon selenide

3,817

0

1

[Si]=[Se]

3.1.0

[Si-2]=[Se]

2024.03.5

[Si]=[Se]

20240905

[ "PM7" ]

Silicon selenide H=48.5 HR=BKK1977

[ 1, 2 ]

[ 14, 34 ]

[ "Si", "Se" ]

[ 0, 0, 0, 2.0638999938964844, 0, 0 ]

[ 1, 2, 2 ]

202.924

null

BKK1977

kJ/mol

null

213.810768

kJ/mol

MOPAC_3818/PM7_reference

Silicon tetrabromide

3,818

0

1

Br[Si](Br)(Br)Br

3.1.0

Br[Si](Br)(Br)Br

2024.03.5

[Si](Br)(Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Silicon tetrabromide H=-99.3 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 35, 14, 35, 35, 35 ]

[ "Br", "Si", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.1747000217437744, 0, 0, 2.8994998931884766, 0, 2.050299882888794, 2.8994998931884766, 1.7755999565124512, -1.0250999927520752, 2.8994998931884766, -1.7755999565124512, -1.0250999927520752 ]

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

-415.4712

null

WEPS1982

kJ/mol

null

-433.173704

kJ/mol

MOPAC_3819/PM7_reference

Silicon tetrachloride

3,819

0

1

Cl[Si](Cl)(Cl)Cl

3.1.0

Cl[Si](Cl)(Cl)Cl

2024.03.5

[Si](Cl)(Cl)(Cl)Cl

20240905

[ "ITRY=900", "PM7" ]

Silicon tetrachloride H=-158.4,0.31 HR=JANAF86 I=11.79 IR=GGJO1970 S=79.04 CP=21.58

[ 1, 2, 3, 4, 5 ]

[ 17, 14, 17, 17, 17 ]

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

[ 0, 0, 0, 2.000499963760376, 0, 0, 2.6673998832702637, 0, 1.886199951171875, 2.6673998832702637, 1.6333999633789062, -0.9430999755859375, 2.6673998832702637, -1.6333999633789062, -0.9430999755859375 ]

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

-662.7456

1.29704

JANAF86

kJ/mol

11.79

null

GGJO1970

eV

330.70336

J/mol/K

90.29072

J/mol/K

null

-589.785008

kJ/mol

MOPAC_3820/PM7_reference

Silicon tetrafluoride

3,820

0

1

F[Si](F)(F)F

3.1.0

F[Si](F)(F)F

2024.03.5

F[Si](F)(F)F

20240905

[ "ITRY=900", "PM7" ]

Silicon tetrafluoride I=15.81 HR=RW1983 H=-386.0 IR=BL1971

[ 1, 2, 3, 4, 5 ]

[ 9, 14, 9, 9, 9 ]

[ "F", "Si", "F", "F", "F" ]

[ 0, 0, 0, 1.5534000396728516, 0, 0, 2.071199893951416, 0, 1.4645999670028687, 2.071199893951416, 1.2683000564575195, -0.7322999835014343, 2.071199893951416, -1.2683000564575195, -0.7322999835014343 ]

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

-1,615.024

null

RW1983

kJ/mol

15.81

null

BL1971

eV

null

-1,527.586768

kJ/mol

MOPAC_3821/PM7_reference

Silicon tetraiodide

3,821

0

1

I[Si](I)(I)I

3.1.0

I[Si](I)(I)I

2024.03.5

[Si](I)(I)(I)I

20240905

[ "SYMMETRY", "PM7" ]

Silicon tetraiodide HR=JANAF86 H=-26.4

[ 1, 2, 3, 4, 5 ]

[ 53, 14, 53, 53, 53 ]

[ "I", "Si", "I", "I", "I" ]

[ 0, 0, 0, 2.4075000286102295, 0, 0, 3.210099935531616, 0, 2.26990008354187, 3.210099935531616, 1.9658000469207764, -1.1348999738693237, 3.210099935531616, -1.9658000469207764, -1.1348999738693237 ]

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

-110.4576

null

JANAF86

kJ/mol

null

-85.052352

kJ/mol

MOPAC_3822/PM7_reference

Silicon, 1D(g) 3s(2)3p(2)

3,822

0

1

[Si]

3.1.0

[Si-4]

2024.03.5

[Si]

20240905

[ "OPEN(4,4)", "MECI", "ROOT=24", "PM7" ]

Silicon, 1D(g) 3s(2)3p(2) HR=NIST H=17.58 ROOT=1,1,D(G)

[ 1 ]

[ 14 ]

[ "Si" ]

[ 0, 0, 0 ]

[]

73.55472

null

NIST

kJ/mol

null

699.456016

kJ/mol

MOPAC_3823/PM7_reference

Silicon, 1S(g) 3s(2)3p(2)

3,823

0

1

[Si]

3.1.0

[Si-4]

2024.03.5

[Si]

20240905

[ "OPEN(4,4)", "MECI", "ROOT=24", "PM7" ]

Silicon, 1S(g) 3s(2)3p(2) HR=NIST H=43.58 ROOT=1,1,S(G)

[ 1 ]

[ 14 ]

[ "Si" ]

[ 0, 0, 0 ]

[]

182.33872

null

NIST

kJ/mol

null

699.456016

kJ/mol

MOPAC_3824/PM7_reference

Silicon, 3D(u) 3s(1)3p(3)

3,824

0

1

[Si]

3.1.0

[Si-4]

2024.03.5

[Si]

20240905

[ "OPEN(4,4)", "MECI", "ROOT=24", "PM7" ]

Silicon, 3D(u) 3s(1)3p(3) HR=NIST H=138.74 ROOT=1,3,D(U)

[ 1 ]

[ 14 ]

[ "Si" ]

[ 0, 0, 0 ]

[]

580.48816

null

NIST

kJ/mol

null

699.456016

kJ/mol

MOPAC_3825/PM7_reference

Silicon, 5S(u) 3s(1)3p(3)

3,825

0

1

[Si]

3.1.0

[Si-4]

2024.03.5

[Si]

20240905

[ "OPEN(4,4)", "MECI", "ROOT=24", "PM7" ]

Silicon, 5S(u) 3s(1)3p(3) HR=NIST H=95.2 ROOT=1,5,S(U)

[ 1 ]

[ 14 ]

[ "Si" ]

[ 0, 0, 0 ]

[]

398.3168

null

NIST

kJ/mol

null

699.456016

kJ/mol

MOPAC_3826/PM7_reference

Silicon, atom

3,826

0

1

[Si]

3.1.0

[Si-4]

2024.03.5

[Si]

20240905

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

Silicon, atom HR=CRC H=108.39

[ 1 ]

[ 14 ]

[ "Si" ]

[ 0, 0, 0 ]

[]

453.50376

null

CRC

kJ/mol

null

322.854176

kJ/mol

MOPAC_3827/PM7_reference

Silicon, cation

3,827

1

2

[Si+]

3.1.0

[Si-4]

2024.03.5

[Si]

20240905

[ "CHARGE=1", "OPEN(1,3)", "PM7" ]

Silicon, cation HR=NIST H=261.02

[ 1 ]

[ 14 ]

[ "Si" ]

[ 0, 0, 0 ]

[]

1,092.10768

null

NIST

kJ/mol

null

1,104.567632

kJ/mol

MOPAC_3828/PM7_reference

Silver chloride

3,828

0

1

Cl[Ag]

3.1.0

Cl[Ag]

2024.03.5

Cl[Ag]

20240905

[ "PM7" ]

Silver chloride H=22.0 HR=LBLHLM88

[ 1, 2 ]

[ 47, 17 ]

[ "Ag", "Cl" ]

[ 0, 0, 0, 2.2985000610351562, 0, 0 ]

[ 1, 2, 1 ]

92.048

null

LBLHLM88

kJ/mol

null

78.947896

kJ/mol

MOPAC_3829/PM7_reference

Silver cyanide

3,829

0

1

[Ag]C#N

3.1.0

N#C[Ag]

2024.03.5

C(#N)[Ag]

20240905

[ "PM7" ]

Silver cyanide D=7.36 DR=B88_LYP

[ 1, 2, 3 ]

[ 47, 6, 7 ]

[ "Ag", "C", "N" ]

[ 0, 0, 0, 2.1070001125335693, 0, 0, 3.2909998893737793, 0, 0 ]

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

null

7.36

B88_LYP

D

372.748376

kJ/mol

MOPAC_3830/PM7_reference

Silver fluoride

3,830

0

1

F[Ag]

3.1.0

F[Ag]

2024.03.5

F[Ag]

20240905

[ "PM7" ]

Silver fluoride H=2.0 HR=LBLHLM88

[ 1, 2 ]

[ 47, 9 ]

[ "Ag", "F" ]

[ 0, 0, 0, 2.045300006866455, 0, 0 ]

[ 1, 2, 1 ]

8.368

null

LBLHLM88

kJ/mol

null

120.997096

kJ/mol

MOPAC_3831/PM7_reference

Silver hydride

3,831

0

1

[AgH]

3.1.0

[Ag]

2024.03.5

[AgH]

20240905

[ "PM7" ]

Silver hydride H=67.0 HR=LBLHLM88

[ 1, 2 ]

[ 47, 1 ]

[ "Ag", "H" ]

[ 0, 0, 0, 1.6358000040054321, 0, 0 ]

[ 1, 2, 1 ]

280.328

null

LBLHLM88

kJ/mol

null

279.913784

kJ/mol

MOPAC_3832/PM7_reference

Silver bromide

3,832

0

1

Br[Ag]

3.1.0

Br[Ag]

2024.03.5

Br[Ag]

20240905

[ "SHIFT=80", "PM7" ]

Silver bromide H=25.0 HR=LBLHLM88 I=5.79 IR=PW91D D=5.82 DR=PW91D

[ 1, 2 ]

[ 47, 35 ]

[ "Ag", "Br" ]

[ 0, 0, 0, 2.34689998626709, 0, 0 ]

[ 1, 2, 1 ]

104.6

null

LBLHLM88

kJ/mol

5.79

null

PW91D

eV

null

5.82

PW91D

D

27.706448

kJ/mol

MOPAC_3833/PM7_reference

Silver(I) chloride

3,833

0

1

Cl[Ag]

3.1.0

Cl[Ag]

2024.03.5

Cl[Ag]

20240905

[ "PM7" ]

Silver(I) chloride I=6.01 IR=PW91D D=6.12 DR=PW91D

[ 1, 2 ]

[ 47, 17 ]

[ "Ag", "Cl" ]

[ 0, 0, 0, 2.2985000610351562, 0, 0 ]

[ 1, 2, 1 ]

null

6.01

null

PW91D

eV

null

6.12

PW91D

D

78.947896

kJ/mol

MOPAC_3834/PM7_reference

Silver(I) fluoride

3,834

0

1

F[Ag]

3.1.0

F[Ag]

2024.03.5

F[Ag]

20240905

[ "PM7" ]

Silver(I) fluoride I=5.96 IR=PW91D D=5.91 DR=PW91D

[ 1, 2 ]

[ 47, 9 ]

[ "Ag", "F" ]

[ 0, 0, 0, 2.045300006866455, 0, 0 ]

[ 1, 2, 1 ]

null

5.96

null

PW91D

eV

null

5.91

PW91D

D

120.997096

kJ/mol

MOPAC_3835/PM7_reference

Silver(I) hydrogen sulfide

3,835

0

1

S[Ag]

3.1.0

S[Ag]

2024.03.5

S[Ag]

20240905

[ "SHIFT=80", "PM7" ]

Silver(I) hydrogen sulfide H=40.8 HR=PW91D

[ 1, 2, 3 ]

[ 47, 16, 1 ]

[ "Ag", "S", "H" ]

[ 0, 0, 0, 2.4595999717712402, 0, 0, 2.683500051498413, 0, 1.3157999515533447 ]

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

170.7072

null

PW91D

kJ/mol

null

188.167032

kJ/mol

MOPAC_3836/PM7_reference

Silver(I) hydroxide

3,836

0

1

O[Ag]

3.1.0

O[Ag]

2024.03.5

O[Ag]

20240905

[ "SHIFT=80", "PM7" ]

Silver(I) hydroxide H=25.9 HR=PW91D

[ 1, 2, 3 ]

[ 47, 8, 1 ]

[ "Ag", "O", "H" ]

[ 0, 0, 0, 1.9990999698638916, 0, 0, 2.4021999835968018, 0, 0.8575000166893005 ]

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

108.3656

null

PW91D

kJ/mol

null

124.716672

kJ/mol

MOPAC_3837/PM7_reference

Silver(I) iodide

3,837

0

1

[Ag]I

3.1.0

[Ag]I

2024.03.5

[Ag]I

20240905

[ "PM7" ]

Silver(I) iodide I=5.56 IR=PW91D D=5.91 DR=PW91D DWT=0.2

[ 1, 2 ]

[ 47, 53 ]

[ "Ag", "I" ]

[ 0, 0, 0, 2.5857999324798584, 0, 0 ]

[ 1, 2, 1 ]

null

5.56

null

PW91D

eV

null

5.91

PW91D

D

47.630656

kJ/mol

MOPAC_3838/PM7_reference

Silver, anion

3,838

-1

1

[Ag-]

3.1.0

[Ag]

2024.03.5

[Ag]

20240905

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

Silver, anion H=37.9 HR=NIST

[ 1 ]

[ 47 ]

[ "Ag" ]

[ 0, 0, 0 ]

[]

158.5736

null

NIST

kJ/mol

null

298.670656

kJ/mol

MOPAC_3839/PM7_reference

Silver, atom

3,839

0

2

[Ag]

3.1.0

[Ag]

2024.03.5

[Ag]

20240905

[ "PM7" ]

Silver, atom H=68.1 HR=JANAF86

[ 1 ]

[ 47 ]

[ "Ag" ]

[ 0, 0, 0 ]

[]

284.9304

null

JANAF86

kJ/mol

null

284.9304

kJ/mol

MOPAC_3840/PM7_reference

Silver, cation

3,840

1

[Ag+]

3.1.0

[Ag]

2024.03.5

[Ag]

20240905

[ "CHARGE=1", "PM7" ]

Silver, cation H=242.7 HR=LBLHLM88

[ 1 ]

[ 47 ]

[ "Ag" ]

[ 0, 0, 0 ]

[]

1,015.4568

null

LBLHLM88

kJ/mol

null

971.863704

kJ/mol

MOPAC_3841/PM7_reference

Silver, dimer

3,841

0

1

[Ag]#[Ag]

3.1.0

[Ag]#[Ag]

2024.03.5

[Ag]#[Ag]

20240905

[ "PM7" ]

Silver, dimer H=98.0 HR=JANAF86

[ 1, 2 ]

[ 47, 47 ]

[ "Ag", "Ag" ]

[ 0, 0, 0, 2.286400079727173, 0, 0 ]

[ 1, 2, 3 ]

410.032

null

JANAF86

kJ/mol

null

121.423864

kJ/mol

MOPAC_3842/PM7_reference

Silyl, anion

3,842

-1

1

[SiH2]

3.1.0

[SiH3-]

2024.03.5

[SiH3]

20240905

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

Silyl, anion H=14.0 HR=NE1986

[ 1, 2, 3, 4 ]

[ 1, 14, 1, 1 ]

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

[ 0, 0, 0, 1.4422999620437622, 0, 0, 2.1626999378204346, 0, 1.2497999668121338, 2.162600040435791, 0.01850000023841858, -1.2496000528335571 ]

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

58.576

null

NE1986

kJ/mol

null

-8.259216

kJ/mol

MOPAC_3843/PM7_reference

Silyl, cation

3,843

1

[SiH2]

3.1.0

[SiH3-]

2024.03.5

[SiH3]

20240905

[ "CHARGE=1", "PM7" ]

Silyl, cation H=234.1 HR=NE1986

[ 1, 2, 3, 4 ]

[ 1, 14, 1, 1 ]

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

[ 0, 0, 0, 1.4620000123977661, 0, 0, 2.1933000087738037, 0, 1.2660000324249268, 2.192699909210205, 0, -1.2662999629974365 ]

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

979.4744

null

NE1986

kJ/mol

null

938.80592

kJ/mol

MOPAC_3844/PM7_reference

Silyl

3,844

0

2

[SiH3]

3.1.0

[SiH3-]

2024.03.5

[SiH3]

20240905

[ "SYMMETRY", "RHF", "PM7" ]

Silyl H=46.4 HR=RW1981

[ 1, 2, 3, 4 ]

[ 14, 1, 1, 1 ]

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

[ 1, 0, 0, 1.0003000497817993, 1.4357000589370728, 0, 1.0003000497817993, -0.7178000211715698, -1.243299961090088, 1.0003000497817993, -0.7178000211715698, 1.243299961090088 ]

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

194.1376

null

RW1981

kJ/mol

null

105.742232

kJ/mol

MOPAC_3845/PM7_reference

Silylene (singlet)

3,845

0

3

[SiH2]

3.1.0

[SiH2-2]

2024.03.5

[SiH2]

20240905

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

Silylene (singlet) H=0.0 HR=REF

[ 1, 2, 3 ]

[ 14, 1, 1 ]

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

[ 0, 0, 0, 1.4169000387191772, 0, 0, -1.3515000343322754, 0, -0.4253999888896942 ]

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

0

null

REF

kJ/mol

null

212.543016

kJ/mol

MOPAC_3846/PM7_reference

SiMe4F, anion

3,846

-1

1

C[Si-](F)(C)(C)C

3.1.0

C[Si+](C)(C)(C)F

2024.03.5

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

20240905

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

SiMe4F, anion H=-147.5 HR=LM1985

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

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

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

[ 0, 0, 0, 1.9483000040054321, 0, 0, 2.353100061416626, 0, 1.0151000022888184, 2.2848000526428223, 0.9067999720573425, -0.5148000121116638, 2.3185999393463135, -0.8774999976158142, -0.5370000004768372, -0.05739999935030937, -0.08179999887943268, -2.0355000495910645, 0.5267999768257141, -0.9283000230789185, -2.3824000358581543, -1.090499997138977, -0.19009999930858612, -2.3566999435424805, 0.35440000891685486, 0.8398000001907349, -2.4395999908447266, -0.11240000277757645, 0.36239999532699585, 1.998900055885315, 0.2883000075817108, 1.3528000116348267, 2.2030999660491943, -1.1548999547958374, 0.321399986743927, 2.30649995803833, 0.46050000190734863, -0.38530001044273376, 2.5390000343322754, -0.744700014591217, -1.787600040435791, 0.17229999601840973, -0.27090001106262207, -2.4663000106811523, -0.542900025844574, -1.8167999982833862, -1.725600004196167, -0.04639999940991402, -0.6085000038146973, -2.1809000968933105, 1.18340003490448, -0.9409999847412109, 1.3437999486923218, -0.16130000352859497 ]

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

-617.14

null

LM1985

kJ/mol

null

-537.597976

kJ/mol

MOPAC_3847/PM7_reference

SiO2S2N (EBUPIA)

3,847

0

1

C[NH](C[Si]12(OC(=O)c3c(S2)cccc3)OC(=O)c2c(S1)cccc2)C

3.1.0

C[NH+](C)C[Si+]12(OC(=O)c3ccccc3S1)OC(=O)c1ccccc1S2

2024.03.5

C[NH](C)C[Si]12(OC(=O)C3=C(C=CC=C3)S1)OC(=O)C4=C(C=CC=C4)S2

20240905

[ "PM7" ]

SiO2S2N (EBUPIA) H=-175.6 HR=PW91D

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

[ 14, 16, 8, 8, 6, 8, 8, 7, 6, 6, 6, 6, 6, 1, 1, 6, 1, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 16 ]

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

[ 0, 0, 0, 2.169800043106079, 0, 0, -0.11180000007152557, 0, -1.7108999490737915, -0.030700000002980232, -0.20919999480247498, 1.6505000591278076, -1.0156999826431274, -1.6923999786376953, -0.05350000038743019, 0.11020000278949738, -0.20260000228881836, 3.8176000118255615, 0.09759999811649323, -0.9934999942779541, -3.6106998920440674, -1.778499960899353, -1.9617999792099, -1.330899953842163, 2.718899965286255, 0.450300008058548, -1.6269999742507935, -0.1459999978542328, 0.40779998898506165, 2.805299997329712, -0.6432999968528748, 1.809999942779541, 2.7932000160217285, 0.6175000071525574, -0.2856999933719635, -2.76419997215271, 1.982800006866455, 0.26460000872612, -2.7999000549316406, -0.2572999894618988, -2.4948999881744385, 0.11490000039339066, -1.7070000171661377, -1.7143000364303589, 0.8206999897956848, 4.014100074768066, 0.9728000164031982, -1.7115999460220337, 4.609399795532227, 1.1376999616622925, -0.8109999895095825, -1.055899977684021, 2.4976000785827637, 1.6526000499725342, -1.1612999439239502, 3.7427000999450684, 4.158999919891357, -1.198699951171875, 4.22760009765625, 5.13129997253418, 2.5297999382019043, 0.5839999914169312, -4.045400142669678, 1.9401999711990356, 0.4187999963760376, -4.949900150299072, -0.6942999958992004, 2.43969988822937, 4.043600082397461, -0.3619999885559082, 1.8916000127792358, 4.931700229644775, 3.8169000148773193, 1.1030000448226929, -4.122399806976318, 4.248199939727783, 1.3562999963760376, -5.087800025939941, -1.5821000337600708, 4.426300048828125, 3.0167999267578125, -1.9495999813079834, 5.447999954223633, 3.101599931716919, -1.8973000049591064, -3.4463999271392822, -1.5441999435424805, -2.398099899291992, -3.9391000270843506, -0.6955000162124634, -0.8925999999046326, -3.8956000804901123, -1.6601999998092651, -2.463099956512451, -3.6693999767303467, -2.4637999534606934, -1.5292999744415283, 3.811199903488159, 1.771399974822998, -1.8551000356674194, 4.369500160217285, 0.8920999765396118, -3.156100034713745, -1.3641999959945679, -1.2773000001907349, -3.7365000247955322, -1.6340999603271484, -2.1737000942230225, -3.0980000495910645, -0.2551000118255615, -1.2493000030517578, -3.7095000743865967, -1.6901999711990356, -0.382099986076355, 4.554299831390381, 1.2964999675750732, -2.952199935913086, 5.562300205230713, 1.7066999673843384, -3.0120999813079834, -1.261299967765808, -1.5434000492095947, -2.175299882888794, -1.05649995803833, 1.884600043296814, -0.013199999928474426 ]

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

-734.7104

null

PW91D

kJ/mol

null

-793.424472

kJ/mol

MOPAC_3848/PM7_reference

SiO4N (BOJLER)

3,848

0

1

C1CO[Si]23(O1)OCC[NH]3CCO2

3.1.0

C1CO[Si+]23(O1)OCC[NH+]2CCO3

2024.03.5

C1CO[Si]23([NH]1CCO2)OCCO3

20240905

[ "PM7" ]

SiO4N (BOJLER) H=-263.4 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 ]

[ 14, 8, 8, 7, 8, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

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

[ 0, 0, 0, 1.6790000200271606, 0, 0, -0.1746000051498413, 0, -1.6597000360488892, -2.110300064086914, 0.011300000362098217, -0.09019999951124191, -0.17880000174045563, -1.4179999828338623, 0.8072999715805054, -2.5443999767303467, 1.3841999769210815, 0.3098999857902527, -1.3868999481201172, 1.9687999486923218, 1.1784000396728516, -0.16249999403953552, 1.4218000173568726, 0.8095999956130981, 2.2100000381469727, -0.008299999870359898, -1.3076000213623047, 1.0542000532150269, -0.00989999994635582, -2.350800037384033, -3.4814000129699707, -1.570199966430664, 0.4668999910354614, -2.8875999450683594, -0.597599983215332, 1.8351999521255493, -1.350100040435791, -2.371000051498413, 2.1210999488830566, -1.4851000308990479, -2.906100034713745, 0.3984000086784363, -3.502500057220459, 1.3931000232696533, 0.8610000014305115, -2.6891000270843506, 2.0088999271392822, -0.5992000102996826, -1.5470999479293823, 1.7698999643325806, 2.25819993019104, -1.2835999727249146, 3.062999963760376, 1.0211000442504883, 2.850100040435791, 0.8931000232696533, -1.3916000127792358, 2.84689998626709, -0.9128000140190125, -1.382200002670288, 1.0570000410079956, -0.9168999791145325, -2.986299991607666, 1.0631999969482422, 0.8883000016212463, -2.9986000061035156, -2.4340999126434326, -0.20200000703334808, -1.052299976348877, -2.593899965286255, -1.0390000343322754, 0.859499990940094, -1.4013999700546265, -2.0241000652313232, 1.0680999755859375 ]

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

-1,102.0656

null

PW91D

kJ/mol

null

-1,050.108688

kJ/mol

MOPAC_3849/PM7_reference

SiOF2

3,849

0

1

F[Si](=O)F

3.1.0

O=[Si](F)F

2024.03.5

O=[Si](F)F

20240905

[ "SYMMETRY", "PM7" ]

SiOF2 H=-231. HR=JANAF86

[ 1, 2, 3, 4 ]

[ 8, 14, 9, 9 ]

[ "O", "Si", "F", "F" ]

[ 0, 0, 0, 1.3990000486373901, 0, 0, 2.3441998958587646, 0, 1.2174999713897705, 2.3441998958587646, 0, -1.2174999713897705 ]

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

-966.504

null

JANAF86

kJ/mol

null

-967.307328

kJ/mol

MOPAC_3850/PM7_reference

SiS3C (MSISUL10)

3,850

0

1

C[Si]12S[Si]3(C)S[Si](S2)(S[Si](S1)(S3)C)C

3.1.0

C[Si]12S[Si]3(C)S[Si](C)(S1)S[Si](C)(S2)S3

2024.03.5

C[Si]12S[Si]3(C)S[Si](C)(S1)S[Si](C)(S2)S3

20240905

[ "PM7" ]

SiS3C (MSISUL10) H=-227.0 HR=PW91D

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

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

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

[ 0, 0, 0, 1.8513000011444092, 0, 0, -0.6406999826431274, 0, -2.0385000705718994, -3.0313000679016113, 4.142399787902832, 1.3661999702453613, 2.265700101852417, 0.004000000189989805, 1.031000018119812, 2.265899896621704, -0.8949000239372253, -0.511900007724762, 2.266200065612793, 0.8907999992370605, -0.5188000202178955, -2.7764999866485596, 1.6985000371932983, 0.9818999767303467, -3.5232999324798584, -0.0013000000035390258, 2.0397000312805176, -0.6413000226020813, 1.7646000385284424, 1.0196000337600708, -3.5243000984191895, 1.7634999752044678, -1.0188000202178955, -2.77620005607605, -1.7015000581741333, 0.9825000166893005, -0.6402000188827515, -1.7654000520706177, 1.019700050354004, -2.77620005607605, -0.0019000000320374966, -1.9627000093460083, -3.3922998905181885, -3.212899923324585, 1.8559999465942383, -3.5227999687194824, -1.767300009727478, -1.0183000564575195, -3.3940999507904053, -0.002300000051036477, -3.70770001411438, -3.043299913406372, -3.2539000511169434, 2.910099983215332, -4.502500057220459, -3.253700017929077, 1.8809000253677368, -3.0452001094818115, -4.146699905395508, 1.363800048828125, -4.504300117492676, 0.0020000000949949026, -3.754300117492676, -3.0432000160217285, 0.8883000016212463, -4.27209997177124, -3.0501999855041504, -0.8974000215530396, -4.269199848175049, -3.3931000232696533, 3.2114999294281006, 1.8529000282287598, -4.5030999183654785, 3.2602999210357666, 1.8631999492645264, -3.057499885559082, 3.2465999126434326, 2.9114999771118164 ]

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

-949.768

null

PW91D

kJ/mol

null

-959.780312

kJ/mol

MOPAC_3851/PM7_reference

SiS4 (DANCUQ)

3,851

0

1

C1CS[Si]2(S1)SCCS2

3.1.0

C1CS[Si]2(S1)SCCS2

2024.03.5

C1CS[Si]2(S1)SCCS2

20240905

[ "PM7" ]

SiS4 (DANCUQ) H=-58.9 HR=PW91D

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

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

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

[ 0, 0, 0, 2.114799976348877, 0, 0, -0.7520999908447266, 0, -1.9758000373840332, 2.4079999923706055, -1.2914999723434448, 1.3049999475479126, -2.080699920654297, 1.2861000299453735, -1.7822999954223633, 2.504199981689453, -0.7924000024795532, 2.2918999195098877, 3.406899929046631, -1.7249000072479248, 1.0861999988555908, -3.0350000858306885, 0.7835000157356262, -1.5194000005722046, -2.235100030899048, 1.7201999425888062, -2.792799949645996, -0.38440001010894775, -1.7036999464035034, 1.1926000118255615, -0.98089998960495, 1.7001999616622925, 0.7870000004768372, 1.3451000452041626, -2.3733999729156494, 1.3214999437332153, -1.7203999757766724, 2.3684000968933105, -0.7822999954223633, 1.5038000345230103, -3.119800090789795, 0.5153999924659729, 1.3819999694824219, -2.9442999362945557, 2.2736001014709473, -1.0273000001907349, 3.1180999279022217, -1.2180999517440796, -2.625, 2.935699939727783, -0.476500004529953 ]

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

-246.4376

null

PW91D

kJ/mol

null

-227.9234

kJ/mol

MOPAC_3852/PM7_reference

SiSiI3 (MEFDEG)

3,852

0

1

CC([Si]([Si](I)(I)I)(C(C)(C)C)C(C)(C)C)(C)C

3.1.0

CC(C)(C)[Si](C(C)(C)C)(C(C)(C)C)[Si](I)(I)I

2024.03.5

CC(C)(C)[Si](C(C)(C)C)(C(C)(C)C)[Si](I)(I)I

20240905

[ "PM7" ]

SiSiI3 (MEFDEG) H=-79.2 HR=PW91D

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

[ 14, 14, 53, 53, 53, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2822000980377197, 0, 0, 3.164400100708008, 0, 2.2539000511169434, 3.1633999347686768, 1.9544999599456787, -1.1232999563217163, 3.1670000553131104, -1.9485000371932983, -1.1298999786376953, -0.6589999794960022, -1.4348000288009644, 1.1456999778747559, -2.1463000774383545, -1.753999948501587, 0.8410000205039978, -2.51419997215271, -2.523900032043457, 1.5356999635696411, -2.3027000427246094, -2.164400100708008, -0.16539999842643738, -2.817500114440918, -0.8970999717712402, 0.9682000279426575, -0.593500018119812, -1.0920000076293945, 2.652899980545044, -1.06850004196167, -1.8967000246047974, 3.23580002784729, -1.1323000192642212, -0.17430000007152557, 2.9207000732421875, 0.4203999936580658, -1.0148999691009521, 3.0539000034332275, 0.11079999804496765, -2.7672998905181885, 0.9674999713897705, -0.4327999949455261, -3.5787999629974365, 1.4768999814987183, 1.1038000583648682, -2.767400026321411, 1.43149995803833, 0.2093999981880188, -3.097100019454956, -0.0731000006198883, -0.6606000065803528, 1.708299994468689, 0.670199990272522, 0.1080000028014183, 2.221400022506714, 1.9134000539779663, -0.4372999966144562, 3.0671000480651855, 2.361599922180176, 1.1002999544143677, 2.6250998973846436, 1.68149995803833, 0.20829999446868896, 1.4854999780654907, 2.719399929046631, -0.5950999855995178, 2.8417999744415283, -0.38119998574256897, -1.0677000284194946, 3.7500998973846436, 0.024299999698996544, -1.1353000402450562, 2.6145999431610107, -1.309000015258789, 0.4187999963760376, 3.1489999294281006, -0.6499999761581421, -2.148200035095215, 1.6043000221252441, 1.0978000164031982, -2.5160000324249268, 2.591099977493286, 1.416700005531311, -2.3057000637054443, 0.9381999969482422, 1.9563000202178955, -2.8189001083374023, 1.2861000299453735, 0.29170000553131104, -0.6583999991416931, -0.274399995803833, -1.8152999877929688, -0.5924000144004822, -1.7513999938964844, -2.271899938583374, -1.0631999969482422, -1.8532999753952026, -3.2623000144958496, -1.1349999904632568, -2.4416000843048096, -1.6132999658584595, 0.42149999737739563, -2.1389000415802, -2.401099920272827, 0.11159999668598175, 0.5458999872207642, -2.880199909210205, -0.4316999912261963, 0.5103999972343445, -3.8378000259399414, 1.104699969291687, 0.14409999549388885, -3.1117000579833984, 0.2102999985218048, 1.6122000217437744, -2.6465001106262207, -2.1458001136779785, 0.1476999968290329, -1.941100001335144, -2.51200008392334, -0.06870000064373016, -2.955899953842163, -2.3034000396728516, 1.2243000268936157, -1.7929999828338623, -2.817500114440918, -0.3917999863624573, -1.263800024986267 ]

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

-331.3728

null

PW91D

kJ/mol

null

-380.036904

kJ/mol

MOPAC_3853/PM7_reference

Sn(CH3S)(Me3)

3,853

0

1

CS[Sn](C)(C)C

3.1.0

CS[Sn](C)(C)C

2024.03.5

CS[Sn](C)(C)C

20240905

[ "PM7" ]

Sn(CH3S)(Me3) H=-16.1 HR=PW91D

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

[ 50, 6, 6, 16, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1308000087738037, 0, 0, -0.7538999915122986, 0, -1.99399995803833, -0.7621999979019165, -2.038100004196167, 1.141700029373169, -0.7609999775886536, 1.646299958229065, 1.1160999536514282, 2.5253000259399414, 0.8877999782562256, -0.49309998750686646, 2.52810001373291, -0.017899999395012856, 1.0156999826431274, 2.5320000648498535, -0.871399998664856, -0.5178999900817871, -0.4555000066757202, 2.595400094985962, 0.6762999892234802, -1.8509999513626099, 1.6345000267028809, 1.1533000469207764, -0.40380001068115234, 1.6306999921798706, 2.1468000411987305, -0.4284000098705292, 0.8909000158309937, -2.531899929046631, -1.8438999652862549, -0.011500000022351742, -2.0106000900268555, -0.4075999855995178, -0.8657000064849854, -2.558000087738037, -1.226099967956543, -3.268699884414673, -0.13809999823570251, -0.35920000076293945, -3.5936999320983887, -0.7182999849319458, -1.9958000183105469, -2.8894999027252197, -0.814300000667572, -1.6337000131607056, -4.14300012588501, 0.3840999901294708 ]

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

-67.3624

null

PW91D

kJ/mol

null

-70.023424

kJ/mol

MOPAC_3854/PM7_reference

Sn(Et)3(NEt2)

3,854

0

1

CCN([Sn](CC)(CC)CC)CC

3.1.0

CCN(CC)[Sn](CC)(CC)CC

2024.03.5

CCN(CC)[Sn](CC)(CC)CC

20240905

[ "PM7" ]

Sn(Et)3(NEt2) H=-37.5 HR=NIST

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

[ 50, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1651999950408936, 0, 0, 2.8519999980926514, 0, 1.3609000444412231, -0.7642999887466431, -1.7807999849319458, 0.9621000289916992, -0.3783999979496002, -1.9907000064849854, 2.421999931335449, -0.7749000191688538, 1.7960000038146973, 0.9225000143051147, -0.38909998536109924, 2.035599946975708, 2.3782999515533447, -0.6388000249862671, -0.025499999523162842, -1.9424999952316284, -1.0575000047683716, 1.1664999723434448, -2.673799991607666, 0.10970000177621841, 1.8372999429702759, -3.4349000453948975, -0.6525999903678894, -1.2288000583648682, -2.7706000804901123, -2.0383999347686768, -1.9147000312805176, -2.773200035095215, 2.490299940109253, -0.8766999840736389, -0.58160001039505, 2.4862000942230225, 0.8802000284194946, -0.579200029373169, 2.574899911880493, 0.8684999942779541, 1.9694000482559204, 2.621299982070923, -0.9003000259399414, 1.9423999786376953, 3.9428999423980713, 0.03020000085234642, 1.242300033569336, -1.8616000413894653, -1.7518999576568604, 0.8676000237464905, -0.43290001153945923, -2.6431000232696533, 0.3621000051498413, 0.7063999772071838, -2.0673999786376953, 2.5599000453948975, -0.7396000027656555, -1.1821000576019287, 3.06820011138916, -0.8141999840736389, -2.9221999645233154, 2.805999994277954, -0.44609999656677246, 2.6487998962402344, 0.3075000047683716, -1.8724000453948975, 1.7608000040054321, 0.8306999802589417, -0.7333999872207642, 1.2314000129699707, 3.0390000343322754, 0.694599986076355, 2.1347999572753906, 2.5111000537872314, -0.8402000069618225, 2.965399980545044, 2.748500108718872, -1.8653000593185425, 0.9180999994277954, -3.4003000259399414, -1.5069999694824219, 1.9048000574111938, -1.9716999530792236, 0.8909000158309937, 2.1740000247955322, -2.747999906539917, 0.5735999941825867, 1.1339000463485718, -4.132599830627441, -0.2386000007390976, 2.7016000747680664, -4.003900051116943, -0.365200012922287, -0.9919999837875366, -3.8208000659942627, 0.1111999973654747, -1.9541000127792358, -2.4103000164031982, -2.3178999423980713, -2.2414000034332275, -1.767300009727478, -2.813699960708618, -1.222499966621399, -3.1145999431610107, -2.045099973678589, -2.786400079727173, -3.4300999641418457 ]

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

-156.9

null

NIST

kJ/mol

null

-53.61796

kJ/mol

MOPAC_3855/PM7_reference

Sn(II)Br3(-) (BITYAE)

3,855

-1

1

Br[Sn-](Br)Br

3.1.0

Br[SnH](Br)Br

2024.03.5

Br[Sn](Br)Br

20240905

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

Sn(II)Br3(-) (BITYAE) H=-130.9 HR=PW91D

[ 1, 2, 3, 4 ]

[ 50, 35, 35, 35 ]

[ "Sn", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.488600015640259, 0, 0, -0.22100000083446503, 0, -2.4798998832702637, -0.22110000252723694, -2.468400001525879, 0.23770000040531158 ]

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

-547.6856

null

PW91D

kJ/mol

null

-502.22644

kJ/mol

MOPAC_3856/PM7_reference

Sn(II)Cl3(-) (BITXUX)

3,856

-1

1

Cl[Sn-](Cl)Cl

3.1.0

Cl[SnH](Cl)Cl

2024.03.5

Cl[Sn](Cl)Cl

20240905

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

Sn(II)Cl3(-) (BITXUX) H=-157.3 HR=PW91D

[ 1, 2, 3, 4 ]

[ 50, 17, 17, 17 ]

[ "Sn", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.386199951171875, 0, 0, -0.19329999387264252, 0, -2.378999948501587, -0.1932000070810318, -2.3696999549865723, 0.2102999985218048 ]

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

-658.1432

null

PW91D

kJ/mol

null

-635.838296

kJ/mol

MOPAC_3857/PM7_reference

Sn(II)N4 (VURFUJ)

3,857

0

1

C[C]1C=C(C)N2[Sn]34N1c1ccccc1N3[C](C)C=C(N4c1c2cccc1)C

3.1.0

CC1=C[C-](C)N2c3ccccc3N3[C-](C)C=C(C)N4c5ccccc5N1[Sn]423

2024.03.5

CC1=C[C](C)N2C3=C(C=CC=C3)N4[C](C)C=C(C)N5C6=CC=CC=C6N1[Sn]524

20240905

[ "PM7" ]

Sn(II)N4 (VURFUJ) H=115.4 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, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.230299949645996, 0, 0, 0.3427000045776367, 0, -2.2039999961853027, -1.1620999574661255, 1.6689000129699707, -0.916100025177002, 0.7261999845504761, 1.670699954032898, 1.2867000102996826, 3.111799955368042, 0.005799999926239252, -0.9983999729156494, 2.745300054550171, -0.08259999752044678, -2.3512001037597656, 1.465000033378601, 0.007400000002235174, -2.921299934387207, -0.9329000115394592, 0.20819999277591705, -2.7980000972747803, -1.7640000581741333, 1.1291999816894531, -2.0864999294281006, -1.207900047302246, 2.9697999954223633, -0.6345000267028809, -0.5282999873161316, 3.5485000610351562, 0.4498000144958496, 0.4404999911785126, 2.97160005569458, 1.2868000268936157, 1.7898999452590942, 1.1318999528884888, 2.0620999336242676, 2.620300054550171, 0.2093999981880188, 1.3517999649047852, -1.4453999996185303, -0.48089998960494995, -3.891700029373169, -2.7572999000549316, -0.23899999260902405, -4.3084001541137695, -3.56469988822937, 0.6547999978065491, -3.6168999671936035, -3.0790998935699463, 1.3282999992370605, -2.4927000999450684, 1.990399956703186, 1.3339999914169312, 3.4235000610351562, 3.026099920272827, 0.6608999967575073, 4.077300071716309, 3.8320000171661377, -0.23569999635219574, 3.3875999450683594, 3.6217000484466553, -0.47940000891685486, 2.0276999473571777, 4.591599941253662, 0.15700000524520874, -0.7439000010490417, 1.4408999681472778, 0.1615000069141388, -4.422299861907959, -1.9707000255584717, 3.939300060272217, -1.5038000345230103, 1.1836999654769897, 3.9426000118255615, 2.1712000370025635, 3.5685999393463135, -0.1876000016927719, -3.05679988861084, -0.7473000288009644, 4.599100112915039, 0.636900007724762, -0.8417999744415283, -1.225000023841858, -4.406099796295166, -3.1491000652313232, -0.7692000269889832, -5.173900127410889, -4.5894999504089355, 0.8252000212669373, -3.9403998851776123, -3.7379000186920166, 1.9817999601364136, -1.9257999658584595, 1.330399990081787, 1.9903000593185425, 3.9858999252319336, 3.188999891281128, 0.8337000012397766, 5.139100074768066, 4.626500129699707, -0.7656000256538391, 3.908799886703491, 4.222099781036377, -1.2249000072479248, 1.5117000341415405, 5.100900173187256, 0.6413000226020813, -1.5907000303268433, 5.064000129699707, -0.8253999948501587, -0.6036999821662903, 4.814199924468994, 0.7709000110626221, 0.13989999890327454, 2.3554000854492188, 0.6474999785423279, -4.794400215148926, 1.3762999773025513, -0.8202000260353088, -4.912399768829346, 0.6011000275611877, 0.7748000025749207, -4.777200222015381, -1.98989999294281, 3.6431000232696533, -2.561800003051758, -3.0095999240875244, 4.036200046539307, -1.1585999727249146, -1.5262999534606934, 4.9456000328063965, -1.4745999574661255, 2.2263998985290527, 3.6465001106262207, 2.3519999980926514, 0.6843000054359436, 4.0416998863220215, 3.14520001411438, 1.2229000329971313, 4.947999954223633, 1.725600004196167 ]

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

482.8336

null

PW91D

kJ/mol

null

377.350776

kJ/mol

MOPAC_3858/PM7_reference

Sn(II)SCl2 (CAPWEV)

3,858

0

1

Cl[Sn](SC(=[NH2])N)Cl

3.1.0

NC(=[NH2+])S[SnH](Cl)Cl

2024.03.5

C(=[NH2])(N)S[Sn](Cl)Cl

20240905

[ "PULAY", "PM7" ]

Sn(II)SCl2 (CAPWEV) H=-64.1 HR=PW91D

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

[ 50, 17, 17, 16, 6, 7, 7, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.374500036239624, 0, 0, 0.06960000097751617, 0, -2.374500036239624, -0.007699999958276749, -2.533600091934204, 0.0027000000700354576, 1.1371999979019165, -3.246999979019165, -1.1220999956130981, 1.9882999658584595, -2.5934998989105225, -1.9375, 1.1484999656677246, -4.609300136566162, -1.1581000089645386, 2.618799924850464, -3.0713999271392822, -2.5604000091552734, 2.049499988555908, -1.576799988746643, -1.9802000522613525, 1.7568999528884888, -5.136000156402588, -1.7568000555038452, 0.5325000286102295, -5.148900032043457, -0.567799985408783 ]

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

-268.1944

null

PW91D

kJ/mol

null

-271.127384

kJ/mol

MOPAC_3859/PM7_reference

Sn(IV)(En)3

3,859

4

1

NCC[NH2][Sn+4]1([NH2]CCN)[NH2]CC[NH2]1

3.1.0

NCC[NH2+][Sn]1([NH2+]CCN)[NH2+]CC[NH2+]1

2024.03.5

C(C[NH2][Sn]1([NH2]CCN)[NH2]CC[NH2]1)N

20240905

[ "CHARGE=4", "PM7" ]

Sn(IV)(En)3 H=995.1 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, 36, 37 ]

[ 50, 7, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.2421000003814697, 0, 0, 0.44830000400543213, 0, -2.195199966430664, -0.09749999642372131, -2.218100070953369, 0.3100000023841858, -2.178800106048584, -0.40610000491142273, -0.33320000767707825, -0.08049999922513962, 0.40860000252723694, 2.203200101852417, -0.32260000705718994, 2.2177999019622803, 0.0348999984562397, 1.9177000522613525, -0.32839998602867126, -2.4565000534057617, 2.7923998832702637, 0.31310001015663147, -1.3906999826431274, -2.5566999912261963, -1.8071000576019287, 0.14550000429153442, -1.4342999458312988, -2.7841999530792236, -0.1670999974012375, -0.08380000293254852, 2.7862000465393066, 1.4330999851226807, -0.6014000177383423, 1.8171000480651855, 2.4844000339508057, 2.0553998947143555, -1.4381999969482422, -2.5223000049591064, 2.893399953842163, 1.4213000535964966, -1.5214999914169312, -2.8203001022338867, -1.7811000347137451, 1.2338999509811401, -1.3743000030517578, -3.042099952697754, -1.2559000253677368, 1.0008000135421753, 3.033099889755249, 1.5652999877929688, -1.7200000286102295, 1.805400013923645, 2.550299882888794, -0.2808000147342682, 2.158900022506714, 3.5209999084472656, 2.228600025177002, 0.037300001829862595, -3.4876999855041504, -0.5989999771118164, 3.794100046157837, 1.5450999736785889, 3.861999988555908, -0.0617000013589859, -1.4874000549316406, -3.5211000442504883, -2.1494998931884766, -0.35089999437332153, -1.6404000520706177, -3.7864999771118164, 0.3296999931335449, 2.66759991645813, 0.6880000233650208, 0.6643000245094299, -0.12479999661445618, -0.6802999973297119, -2.7472000122070312, -2.8169000148773193, 0.26919999718666077, 0.14920000731945038, 0.6577000021934509, -2.7497000694274902, -0.18299999833106995, -0.6863999962806702, -0.2578999996185303, 2.7367000579833984, 0.2928999960422516, 2.7483999729156494, -0.6251000165939331, 2.6542999744415283, -0.9133999943733215, 0.3003999888896942, -1.287600040435791, 2.498800039291382, -0.2556999921798706, 0.24639999866485596, 0.9168999791145325, -2.6570000648498535, 0.0215000007301569, -2.5002999305725098, 1.3105000257492065, -2.462899923324585, -0.33219999074935913, -1.337499976158142, 0.8495000004768372, 0.3199000060558319, 2.6738998889923096 ]

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

4,163.4984

null

PW91D

kJ/mol

null

4,206.413688

kJ/mol

MOPAC_3860/PM7_reference

Sn(IV)(H2O)3(OH)3

3,860

1

O[Sn+](O)O.O.O.O

3.1.0

O.O.O.O[SnH](O)O

2024.03.5

O.O.O.O[Sn](O)O

20240905

[ "CHARGE=1", "PM7" ]

Sn(IV)(H2O)3(OH)3 H=-150.4 HR=PW91D

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

[ 50, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Sn", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2284998893737793, 0, 0, 0.4300999939441681, 0, -1.8277000188827515, -1.242799997329712, -0.9520999789237976, 1.1074999570846558, -1.9987000226974487, 0.44670000672340393, -0.8395000100135803, 0.7612000107765198, -2.0696001052856445, 0.22380000352859497, 0.48159998655319214, 1.555999994277954, 0.8992999792098999, 2.5162999629974365, 0.8809000253677368, 0.37040001153945923, 2.488300085067749, 0.04769999906420708, -0.9652000069618225, 0.028200000524520874, -0.3310000002384186, -2.5977001190185547, -1.4905999898910522, -0.8169000148773193, 1.9944000244140625, -2.303499937057495, 1.3716000318527222, -0.9120000004768372, -2.6967999935150146, -0.029899999499320984, -0.3197000026702881, 0.09700000286102295, -2.5917000770568848, 0.7551000118255615, 1.6095999479293823, -2.1698999404907227, 0.7087000012397766, 0.2485000044107437, 2.2355000972747803, 1.454300045967102 ]

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

-629.2736

null

PW91D

kJ/mol

null

-732.748104

kJ/mol

MOPAC_3861/PM7_reference

Sn(IV)(H2O)4(OH)2

3,861

2

1

O[Sn+2]O.O.O.O.O

3.1.0

O.O.O.O.O[Sn]O

2024.03.5

O.O.O.O.O[Sn]O

20240905

[ "CHARGE=2", "PM7" ]

Sn(IV)(H2O)4(OH)2 H=93.1 HR=PW91D

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

[ 50, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Sn", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.152899980545044, 0, 0, -0.7818999886512756, 0, -1.632699966430664, -0.0934000015258789, 0.8453999757766724, 1.5963000059127808, -1.7834999561309814, -1.010699987411499, 0.6347000002861023, 0.6238999962806702, -1.9962999820709229, 0.1964000016450882, 0.5945000052452087, 1.9531999826431274, -0.7222999930381775, 2.5796000957489014, 0.28839999437332153, 0.8555999994277954, 2.6122000217437744, 0.5508000254631042, -0.694100022315979, -1.1266000270843506, -0.1615999937057495, -2.4639999866485596, -0.21930000185966492, 1.1585999727249146, 2.44569993019104, -2.5527000427246094, -1.0194000005722046, 0.00430000014603138, -2.1710000038146973, -0.7781999707221985, 1.5190999507904053, 0.004000000189989805, -2.7504000663757324, 0.3244999945163727, 1.500100016593933, -2.3594000339508057, -0.06040000170469284, 0.4083999991416931, 2.7209999561309814, -0.11649999767541885, 0.18219999969005585, 2.211699962615967, -1.5952999591827393 ]

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

389.5304

null

PW91D

kJ/mol

null

275.311384

kJ/mol

MOPAC_3862/PM7_reference

Sn(IV)Br6(2-) (BUJPUR)

3,862

-2

1

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

3.1.0

Br.Br.Br[Sn](Br)(Br)Br

2024.03.5

[Br].[Br].Br[Sn](Br)(Br)Br

20240905

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

Sn(IV)Br6(2-) (BUJPUR) H=-185.5 HR=PW91D

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

[ 50, 35, 35, 35, 35, 35, 35 ]

[ "Sn", "Br", "Br", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.5566999912261963, 0, 0, -0.00009999999747378752, 0, -2.5566000938415527, -2.5566999912261963, 0.000699999975040555, 0, 0.00019999999494757503, -0.002099999925121665, 2.55679988861084, 0.0006000000284984708, 2.5569000244140625, 0.002899999963119626, -0.000699999975040555, -2.55649995803833, -0.00419999985024333 ]

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

-776.132

null

PW91D

kJ/mol

null

-800.554008

kJ/mol

MOPAC_3863/PM7_reference

Sn(IV)C2Cl2O (ADIDUM)

3,863

0

1

Cl[Sn](c1ccccc1)(c1ccccc1)Cl.O

3.1.0

Cl[Sn](Cl)(c1ccccc1)c1ccccc1.O

2024.03.5

C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(Cl)Cl.O

20240905

[ "PULAY", "PM7" ]

Sn(IV)C2Cl2O (ADIDUM) H=-54.7 HR=PW91D

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

[ 6, 50, 6, 17, 8, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 17, 1, 1 ]

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

[ 0, 0, 0, 2.1140999794006348, 0, 0, 2.9842000007629395, 0, 1.9266999959945679, 2.8717000484466553, 1.8533999919891357, -1.1849000453948975, 1.3305000066757202, -3.5308001041412354, 1.1394000053405762, -0.7049999833106995, -0.9412000179290771, 0.753600001335144, -0.18870000541210175, -1.69159996509552, 1.361799955368042, -2.100100040435791, -0.9534000158309937, 0.7519000172615051, -2.6359000205993652, -1.6919000148773193, 1.3436000347137451, -2.8066000938415527, -0.021299999207258224, -0.004000000189989805, -3.8942999839782715, -0.03009999915957451, -0.006099999882280827, -2.1122000217437744, 0.9225999712944031, -0.7569000124931335, -2.658099889755249, 1.6539000272750854, -1.3482999801635742, -0.7171000242233276, 0.9312000274658203, -0.7541999816894531, -0.21089999377727509, 1.686900019645691, -1.3594000339508057, 2.6380999088287354, -0.9811000227928162, 2.8584001064300537, 1.9076000452041626, -1.7624000310897827, 2.6226000785827637, 3.21589994430542, -0.9926000237464905, 4.128200054168701, 2.9374001026153564, -1.763100028038025, 4.843200206756592, 4.14709997177124, -0.01899999938905239, 4.480999946594238, 4.598199844360352, -0.026799999177455902, 5.470799922943115, 4.496699810028076, 0.9650999903678894, 3.5594000816345215, 5.22189998626709, 1.7289999723434448, 3.8297998905181885, 3.918600082397461, 0.9725000262260437, 2.2897000312805176, 4.220200061798096, 1.7617000341415405, 1.597100019454956, 2.837399959564209, -1.916100025177002, -1.1232000589370728, 2.260699987411499, -3.7525999546051025, 1.0565999746322632, 0.958899974822998, -3.7200000286102295, 0.2752000093460083 ]

[ 1, 14, 2, 1, 2, 1, 1, 6, 1, 2, 4, 1, 2, 26, 1, 2, 3, 1, 3, 24, 2, 3, 16, 1, 5, 28, 1, 5, 27, 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, 16, 17, 1, 16, 18, 2, 18, 20, 1, 18, 19, 1, 20, 22, 2, 20, 21, 1, 22, 24, 1, 22, 23, 1, 24, 25, 1 ]

-228.8648

null

PW91D

kJ/mol

null

-233.345864

kJ/mol

MOPAC_3864/PM7_reference

Sn(IV)C3OCl (ACEYIQ)

3,864

0

1

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

3.1.0

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

2024.03.5

CC(C)([Sn](C)(C)O[S](C)C)[Sn](C)(C)Cl.[Cl]

20240905

[ "PM7" ]

Sn(IV)C3OCl (ACEYIQ) H=-102.6 HR=PW91D

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

[ 50, 50, 17, 8, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 1, 16, 6, 1, 1, 6, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 3.5243000984191895, 0, 0, -1.8401999473571777, 0, -1.4940999746322632, 2.415600061416626, 0.2678000032901764, 1.9771000146865845, 1.7461999654769897, 0.08780000358819962, -1.2839000225067139, 1.747499942779541, -1.0860999822616577, -2.277100086212158, 0.871999979019165, -1.0562000274658203, -2.9421000480651855, 1.7640999555587769, -2.0750999450683594, -1.807800054550171, 2.620500087738037, -1.0430999994277954, -2.948899984359741, 1.7552000284194946, 1.378999948501587, -2.1171000003814697, 2.636899948120117, 1.4235999584197998, -2.776900053024292, 1.761199951171875, 2.2985999584198, -1.5214999914169312, 0.8860999941825867, 1.4337999820709229, -2.789099931716919, -0.27459999918937683, -1.8294999599456787, 1.0625, -0.6456000208854675, -1.670300006866455, 2.0710999965667725, 0.6452000141143799, -2.409899950027466, 1.1208000183105469, -1.0118999481201172, -2.4423999786376953, 0.5376999974250793, -0.36059999465942383, 1.7259000539779663, 1.1949000358581543, -1.106600046157837, 1.5463000535964966, 1.9641000032424927, -0.7264999747276306, 2.5455000400543213, 0.5723999738693237, 0.5623999834060669, 2.0617001056671143, 1.6705000400543213, 4.069799900054932, -1.9221999645233154, 0.8009999990463257, 4.53849983215332, -2.496799945831299, -0.0034000000450760126, 3.2105000019073486, -2.487799882888794, 1.145799994468689, 4.798099994659424, -1.84089994430542, 1.5999000072479248, 4.3734002113342285, 1.819700002670288, 0.7652999758720398, 4.685999870300293, 2.4514000415802, -0.06790000200271606, 5.248199939727783, 1.6196000576019287, 1.3753000497817993, 3.6429998874664307, 2.3680999279022217, 1.3549000024795532, 2.412100076675415, -0.35839998722076416, 3.3469998836517334, 4.01669979095459, 0.0617000013589859, 4.070899963378906, 4.78980016708374, -0.6324999928474426, 3.712599992752075, 4.3628997802734375, 1.0658999681472778, 3.7873001098632812, 1.3660999536514282, 0.7519999742507935, 4.32480001449585, 0.33329999446868896, 0.7285000085830688, 3.947000026702881, 1.6778000593185425, 1.801800012588501, 4.2758002281188965, 4.009900093078613, 0.009700000286102295, 5.161499977111816, 1.3379000425338745, 0.45989999175071716, 5.3769001960754395, 5.112599849700928, -0.15129999816417694, -1.80840003490448 ]

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

-429.2784

null

PW91D

kJ/mol

null

-427.002304

kJ/mol

MOPAC_3865/PM7_reference

Sn(IV)Cl2C3(-) (BEPFIL)

3,865

-1

1

C[Sn-](Cl)(C)C.[Cl]

3.1.0

C[Sn](C)(C)Cl.[Cl-]

2024.03.5

C[Sn](C)(C)Cl.[Cl]

20240905

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

Sn(IV)Cl2C3(-) (BEPFIL) H=-125.9 HR=PW91D

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

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

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

[ 0, 0, 0, 2.500999927520752, 0, 0, -0.0044999998062849045, 0, -2.1535000801086426, 0.009600000455975533, -1.8624999523162842, 1.0807000398635864, -2.504199981689453, 0.003700000001117587, -0.0003000000142492354, -0.00139999995008111, 1.8634999990463257, 1.079200029373169, 0.8827999830245972, 0.507099986076355, -2.524199962615967, -0.007899999618530273, -1.017699956893921, -2.5299999713897705, -0.8919000029563904, 0.510699987411499, -2.519200086593628, 0.733299970626831, -1.816100001335144, 1.889799952507019, -0.9782000184059143, -2.055299997329712, 1.4924999475479126, 0.2825999855995178, -2.678499937057495, 0.41920000314712524, 0.8939999938011169, 1.936400055885315, 1.6914000511169434, -0.8792999982833862, 1.9185999631881714, 1.717900037765503, -0.019999999552965164, 2.698699951171875, 0.3865000009536743 ]

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

-526.7656

null

PW91D

kJ/mol

null

-512.60276

kJ/mol

MOPAC_3866/PM7_reference

Sn(IV)Cl4C2(2-) (ARAWAR)

3,866

-2

1

Cl[Sn-2](c1ccccc1)(c1ccccc1)Cl.[Cl].[Cl]

3.1.0

Cl[Sn](Cl)(c1ccccc1)c1ccccc1.[Cl-].[Cl-]

2024.03.5

C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(Cl)Cl.[Cl].[Cl]

20240905

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

Sn(IV)Cl4C2(2-) (ARAWAR) H=-105.1 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 ]

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

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

[ 0, 0, 0, 2.4558000564575195, 0, 0, -0.006099999882280827, 0, -2.1953001022338867, 0.8601999878883362, -0.824999988079071, -2.914099931716919, 1.555400013923645, -1.485700011253357, -2.391400098800659, 0.8598999977111816, -0.8271999955177307, -4.310699939727783, 1.5393999814987183, -1.4731999635696411, -4.850399971008301, -0.014800000004470348, 0.0010000000474974513, -5.0121002197265625, -0.017999999225139618, 0.0019000000320374966, -6.092100143432617, -0.8859000205993652, 0.828000009059906, -4.304699897766113, -1.569200038909912, 1.4737999439239502, -4.839799880981445, -0.8776999711990356, 0.8245000243186951, -2.9082000255584717, -1.5709999799728394, 1.4837000370025635, -2.38100004196167, -2.4560999870300293, -0.015200000256299973, 0.006500000134110451, -0.043699998408555984, 2.4553000926971436, -0.007600000128149986, 0.0003000000142492354, 0.008799999952316284, 2.1953001022338867, -0.8574000000953674, 0.8478000164031982, 2.9082000255584717, -1.5433000326156616, 1.5146000385284424, 2.3808000087738037, -0.8608999848365784, 0.8561999797821045, 4.304599761962891, -1.5332000255584717, 1.5132999420166016, 4.839700222015381, 0.00039999998989515007, 0.019099999219179153, 5.01200008392334, 0.0008999999845400453, 0.023399999365210533, 6.0920000076293945, 0.8610000014305115, -0.8238999843597412, 4.310699939727783, 1.5326000452041626, -1.4779000282287598, 4.850500106811523, 0.8572999835014343, -0.8258000016212463, 2.914099931716919, 1.542099952697754, -1.4976999759674072, 2.391700029373169, 0.04610000178217888, -2.454900026321411, 0.0020000000949949026 ]

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

-439.7384

null

PW91D

kJ/mol

null

-470.055664

kJ/mol

MOPAC_3867/PM7_reference

Sn(IV)Cl6(2-) (AMCLSN10)

3,867

-2

1

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

3.1.0

Cl[Sn](Cl)(Cl)Cl.[Cl-].[Cl-]

2024.03.5

[Cl].[Cl].Cl[Sn](Cl)(Cl)Cl

20240905

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

Sn(IV)Cl6(2-) (AMCLSN10) H=-241.7 HR=PW91D

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

[ 50, 17, 17, 17, 17, 17, 17 ]

[ "Sn", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.419800043106079, 0, 0, 0.004699999932199717, 0, -2.4198999404907227, -0.0035000001080334187, -2.419800043106079, 0.00139999995008111, -2.419800043106079, 0.0026000000070780516, -0.004999999888241291, -0.0031999999191612005, -0.004100000020116568, 2.419600009918213, 0.00139999995008111, 2.4198999404907227, 0.006599999964237213 ]

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

-1,011.2728

null

PW91D

kJ/mol

null

-1,058.146152

kJ/mol

MOPAC_3868/PM7_reference

Sn(IV)F6(2-) (JOZXIF)

3,868

-2

1

F[Sn-2](F)(F)F.[F].[F]

3.1.0

F[Sn](F)(F)F.[F-].[F-]

2024.03.5

[F].[F].F[Sn](F)(F)F

20240905

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

Sn(IV)F6(2-) (JOZXIF) H=-436.4 HR=PW91D

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

[ 50, 9, 9, 9, 9, 9, 9 ]

[ "Sn", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.0148000717163086, 0, 0, 0.006200000178068876, 0, -2.0148000717163086, -2.0148000717163086, 0.0071000000461936, -0.004399999976158142, -0.006500000134110451, -2.0148000717163086, -0.0024999999441206455, 0.003700000001117587, 2.0148000717163086, 0.007300000172108412, -0.002400000113993883, -0.009700000286102295, 2.0148000717163086 ]

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

-1,825.8976

null

PW91D

kJ/mol

null

-1,664.550008

kJ/mol

MOPAC_3869/PM7_reference

Sn(IV)N4C (WAYYOK)

3,869

0

1

C1CN2CCN[Sn](N1)(NCC2)c1ccccc1

3.1.0

c1ccc([Sn]23NCCN(CCN2)CCN3)cc1

2024.03.5

C1CN2CCN[Sn](C3=CC=CC=C3)(N1)NCC2

20240905

[ "PM7" ]

Sn(IV)N4C (WAYYOK) H=74.3 HR=PW91D

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

[ 50, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1 ]

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

[ 0, 0, 0, 2.6522998809814453, 0, 0, 0.5777000188827515, 0, -1.999500036239624, -2.1445999145507812, 0.033399999141693115, -0.04540000110864639, 0.569599986076355, -1.7315000295639038, 0.9998000264167786, 1.9251999855041504, 0.48410001397132874, -2.299999952316284, 3.058000087738037, -0.147599995136261, -1.417799949645996, 1.9249000549316406, 1.7400000095367432, 1.5816999673843384, 3.0525999069213867, 1.3027000427246094, 0.5820000171661377, 1.917199969291687, -2.2334001064300537, 0.7311999797821045, 3.0517001152038574, -1.1548000574111938, 0.838699996471405, -2.8965001106262207, -0.24609999358654022, 1.0961999893188477, -4.291800022125244, -0.21619999408721924, 1.0551999807357788, -4.950300216674805, 0.0949999988079071, -0.13189999759197235, -4.206900119781494, 0.37560001015663147, -1.2762999534606934, -2.8125, 0.34450000524520874, -1.2310999631881714, 1.9347000122070312, 1.5901999473571777, -2.1696999073028564, 2.16759991645813, 0.2915000021457672, -3.367500066757202, 3.158900022506714, -1.2210999727249146, -1.6753000020980835, 4.029900074005127, 0.3278000056743622, -1.642799973487854, 1.9491000175476074, 1.069200038909912, 2.470900058746338, 2.1642000675201416, 2.760699987411499, 1.950600028038025, 3.140000104904175, 2.0653998851776123, -0.21780000627040863, 4.028800010681152, 1.2663999795913696, 1.0986000299453735, 1.9280999898910522, -2.672100067138672, -0.29269999265670776, 2.1582000255584717, -3.062999963760376, 1.4306000471115112, 3.1517999172210693, -0.840499997138977, 1.8969999551773071, 4.0229997634887695, -1.59089994430542, 0.5425999760627747, -2.413599967956543, -0.49230000376701355, 2.041800022125244, -4.864699840545654, -0.43549999594688416, 1.951300024986267, -6.035200119018555, 0.11909999698400497, -0.1655000001192093, -4.713699817657471, 0.6194999814033508, -2.205199956893921, -2.2583000659942627, 0.5702000260353088, -2.1452999114990234, 0.5719000101089478, 1.7131999731063843, 1.0271999835968018, 0.4009999930858612, -0.878000020980835, -2.470400094985962, 0.38670000433921814, -1.7116999626159668, 1.9937000274658203, 0.36469998955726624, 2.574899911880493, 0.5407999753952026 ]

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

310.8712

null

PW91D

kJ/mol

null

317.456816

kJ/mol

MOPAC_3870/PM7_reference

Sn(IV)N4CF(+) (ROCVAG)

3,870

1

CNCCN1CC[NH](C)[Sn+](N(CC1)C)(C)F

3.1.0

CNCCN1CCN(C)[Sn](C)(F)[NH+](C)CC1

2024.03.5

CNCCN1CC[NH](C)[Sn](C)(N(C)CC1)F

20240905

[ "CHARGE=1", "PM7" ]

Sn(IV)N4CF(+) (ROCVAG) H=51.4 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 ]

[ 50, 9, 6, 7, 7, 6, 7, 6, 6, 6, 6, 7, 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, 6 ]

[ "Sn", "F", "C", "N", "N", "C", "N", "C", "C", "C", "C", "N", "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", "C" ]

[ 0, 0, 0, 2.011699914932251, 0, 0, -0.33799999952316284, 0, -2.116300106048584, 0.4361000061035156, -0.0027000000700354576, 2.415600061416626, 0.5188999772071838, -2.1826000213623047, 0.4819999933242798, -2.032399892807007, 0.4429999887943268, 2.2423999309539795, -1.861799955368042, -0.052000001072883606, 0.8722000122070312, 1.2151000499725342, -1.2455999851226807, 2.7112998962402344, 0.5608999729156494, -2.433300018310547, 1.9688999652862549, 1.2301000356674194, 1.2209999561309814, 2.7370998859405518, 0.6168000102043152, 2.4330999851226807, 2.0000998973846436, 0.5673999786376953, 2.1886000633239746, 0.5126000046730042, -3.0992000102996826, 0.13729999959468842, 0.10450000315904617, -0.3952000141143799, -3.191999912261963, -0.1437000036239624, -0.2976999878883362, 3.2358999252319336, -0.11789999902248383, -0.8762999773025513, -0.8963000178337097, -2.4291999340057373, 0.6169000267982483, 0.026799999177455902, -2.651599884033203, -0.925599992275238, 0.8658000230789185, -2.425100088119507, -0.8299999833106995, 0.6292999982833862, 4.063799858093262, -1.09089994430542, -1.0399999618530273, 3.5267999172210693, -2.1366000175476074, 1.5515999794006348, 2.27810001373291, -2.981600046157837, 0.03579999879002571, 2.670300006866455, 1.2639000415802002, -1.4637999534606934, 3.8006999492645264, 2.2716000080108643, -1.1152000427246094, 2.3722000122070312, -0.4803999960422516, -2.5922000408172607, 2.338099956512451, 1.1253000497817993, -3.3666000366210938, 2.1916000843048096, 1.481600046157837, -2.3417000770568848, 0.10610000044107437, 2.2894999980926514, 1.075600028038025, 2.411900043487549, 1.2661999464035034, 1.4280999898910522, 3.829699993133545, 1.2178000211715698, 3.3429999351501465, 2.226300001144409, -0.4124000072479248, 2.6285998821258545, 2.3773999214172363, 1.5383000373840332, 2.3122000694274902, 0.1421000063419342, -2.99780011177063, -0.28929999470710754, -0.9078999757766724, -3.394700050354004, 1.1953999996185303, 0.002099999925121665, -3.9349000453948975, -0.40070000290870667, 0.5917999744415283, -1.4422999620437622, -3.0171000957489014, 0.1695999950170517, -0.12700000405311584, -4.226900100708008, 0.12700000405311584, -0.3538999855518341, -3.1106998920440674, -1.2448999881744385, -1.3493000268936157, 3.122299909591675, 0.19820000231266022, -0.26420000195503235, 3.1403000354766846, -1.2192000150680542, 0.026499999687075615, 4.259099960327148, 0.1388999968767166, -0.8637999892234802, -0.014600000344216824, 3.1607000827789307 ]

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

215.0576

null

PW91D

kJ/mol

null

330.908376

kJ/mol

MOPAC_3871/PM7_reference

Sn(IV)N4Cl2 (WATTIU)

3,871

0

1

C[C]1[CH][C](C)N2[Sn]34N1c1ccccc1N3[C](C)[CH][C](N4c1c2cccc1)C.[Cl].[Cl]

3.1.0

C[C-]1[CH-][C-](C)N2c3ccccc3N3[C-](C)[CH-][C-](C)N4c5ccccc5N1[Sn]423.[Cl-].[Cl-]

2024.03.5

C[C]1[CH][C](C)N2C3=CC=CC=C3N4[C](C)[CH][C](C)N5C6=C(C=CC=C6)N1[Sn]524.[Cl].[Cl]

20240905

[ "PM7" ]

Sn(IV)N4Cl2 (WATTIU) H=45.1 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 ]

[ 50, 7, 7, 17, 6, 6, 6, 7, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 2.106300115585327, 0, 0, 0.30239999294281006, 0, -2.084199905395508, -0.4065000116825104, 2.269200086593628, 0.35100001096725464, 2.778899908065796, -0.6992999911308289, 0.9289000034332275, 2.21370005607605, -1.1298999786376953, 2.1489999294281006, 0.8772000074386597, -1.2948999404907227, 2.5741000175476074, -0.17440000176429749, -0.7132999897003174, 1.9740999937057495, -1.5489000082015991, -0.8981000185012817, 2.295300006866455, -2.493299961090088, -0.8988000154495239, 1.204200029373169, -1.9783999919891357, -0.7142000198364258, -0.11010000109672546, -2.4209001064300537, -1.2965999841690063, -1.2367000579833984, -1.8072999715805054, -1.1332000494003296, -2.4979000091552734, -0.5185999870300293, -0.7020999789237976, -2.8822999000549316, 1.63919997215271, 0.3959999978542328, -2.372499942779541, 2.583699941635132, 0.3955000042915344, -1.281499981880188, -2.026700019836426, -0.9236999750137329, 3.6029000282287598, -3.396899938583374, -1.006500005722046, 3.858599901199341, -4.304800033569336, -1.0082000494003296, 2.8101000785827637, -3.855799913406372, -0.9261000156402588, 1.4903000593185425, 3.857300043106079, 0.9180999994277954, -1.4908000230789185, 4.237100124359131, 1.3858000040054321, -2.7506000995635986, 3.3287999629974365, 1.3867000341415405, -3.798799991607666, 2.0276999473571777, 0.9196000099182129, -3.6029000282287598, 4.214700222015381, -1.093000054359436, 0.7116000056266785, 0.6879000067710876, -2.1988000869750977, 3.7618000507354736, -3.6238999366760254, -2.200000047683716, -1.219599962234497, -0.09560000151395798, -1.0999000072479248, -4.270299911499023, 2.950000047683716, -1.511299967765808, 2.862499952316284, -2.4068000316619873, -1.5154999494552612, -3.329200029373169, -1.3382999897003174, -0.8429999947547913, 4.441699981689453, -3.748800039291382, -1.0492000579833984, 4.88730001449585, -5.373199939727783, -1.0525000095367432, 3.011199951171875, -4.587800025939941, -0.8472999930381775, 0.6891000270843506, 4.559899806976318, 1.0019999742507935, -0.6640999913215637, 5.244500160217285, 1.7694000005722046, -2.8989999294281006, 3.619499921798706, 1.770900011062622, -4.774499893188477, 1.3092999458312988, 1.0037000179290771, -4.415900230407715, 4.905200004577637, -0.3183000087738037, 1.0703999996185303, 4.461900234222412, -2.022900104522705, 1.2475999593734741, 4.436500072479248, -1.2975000143051147, -0.34779998660087585, -0.2563000023365021, -2.7636001110076904, 3.7121999263763428, 1.4819999933242798, -2.960200071334839, 3.817199945449829, 0.7106999754905701, -1.6374000310897827, 4.705100059509277, -4.554500102996826, -1.6375000476837158, -1.3723000288009644, -3.5678000450134277, -2.958899974822998, -2.0157999992370605, -3.7074999809265137, -2.7674999237060547, -0.2791999876499176, 0.9864000082015991, -1.2937999963760376, -4.339300155639648, -0.3610000014305115, -0.3328000009059906, -5.009699821472168, -0.58160001039505, -2.0373001098632812, -4.584199905395508, 0.43860000371932983, -2.4507999420166016, -0.37860000133514404 ]

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

188.6984

null

PW91D

kJ/mol

null

77.537888

kJ/mol

MOPAC_3872/PM7_reference

Sn(IV)O2C2Cl2 (BCMESN)

3,872

0

1

COC(=O)CC[Sn](CCC(=O)OC)(Cl)Cl

3.1.0

COC(=O)CC[Sn](Cl)(Cl)CCC(=O)OC

2024.03.5

COC(=O)CC[Sn](CCC(=O)OC)(Cl)Cl

20240905

[ "PM7" ]

Sn(IV)O2C2Cl2 (BCMESN) H=-255.9 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 ]

[ 50, 17, 17, 8, 6, 8, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 2.3294999599456787, 0, 0, -0.7348999977111816, 0, -2.2146999835968018, -3.3919999599456787, 0.9153000116348267, 0.002099999925121665, -0.7638000249862671, 1.8131999969482422, 0.8385999798774719, -1.6226999759674072, -0.3052000105381012, 3.242500066757202, -3.5215001106262207, -1.500100016593933, 3.251300096511841, -1.6675000190734863, 2.6475000381469727, -0.061900001019239426, -2.8889999389648438, 1.8885999917984009, -0.5011000037193298, -4.5295000076293945, 1.8350000381469727, -2.1984000205993652, -0.7013999819755554, -1.7925000190734863, 0.9375, -2.1614999771118164, -1.7973999977111816, 1.382200002670288, -2.347399950027466, -1.097499966621399, 2.6958999633789062, -3.885999917984009, -0.8804000020027161, 4.478799819946289, 0.08070000261068344, 2.433500051498413, 1.1916999816894531, -1.3151999711990356, 1.5299999713897705, 1.763800024986267, -1.1202000379562378, 3.0387001037597656, -0.9498999714851379, -2.0035998821258545, 3.560499906539917, 0.4828999936580658, -4.235199928283691, 0.840399980545044, -2.5536000728607178, -5.352499961853027, 1.7591999769210815, -1.4808000326156616, -4.782400131225586, 2.496999979019165, -3.0344998836517334, -0.044199999421834946, -2.0023000240325928, 1.8050999641418457, -0.5339000225067139, -2.6326000690460205, 0.23680000007152557, -2.5329999923706055, -2.844599962234497, 1.4610999822616577, -2.8452000617980957, -1.3271000385284424, 0.6310999989509583, -3.1059999465942383, -1.0335999727249146, 5.232100009918213, -4.814599990844727, -1.3960000276565552, 4.7505998611450195, -4.056099891662598, 0.18960000574588776, 4.3180999755859375, -3.4093000888824463, 2.4828999042510986, -1.6039999723434448 ]

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

-1,070.6856

null

PW91D

kJ/mol

null

-994.980304

kJ/mol

MOPAC_3873/PM7_reference

Sn(IV)O2Cl4 (CIMWIE)

3,873

0

1

Cl[Sn](Cl)Cl.[Cl].O.O

3.1.0

Cl[SnH](Cl)Cl.O.O.[Cl-]

2024.03.5

O.O.[Cl].Cl[Sn](Cl)Cl

20240905

[ "PM7" ]

Sn(IV)O2Cl4 (CIMWIE) H=-229.2 HR=PW91D

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

[ 50, 8, 8, 17, 17, 1, 1, 1, 1, 17, 17 ]

[ "Sn", "O", "O", "Cl", "Cl", "H", "H", "H", "H", "Cl", "Cl" ]

[ 0, 0, 0, 2.316999912261963, 0, 0, -0.5996000170707703, 0, -2.2836999893188477, 0.5562999844551086, 2.1282999515533447, -0.7847999930381775, -2.330199956893921, 0.014000000432133675, 0.10279999673366547, 2.859299898147583, 0.033799998462200165, -0.8001000285148621, 2.8180999755859375, -0.4982999861240387, 0.6665999889373779, -1.100100040435791, 0.7595000267028809, -2.632999897003174, -1.0266000032424927, -0.7947999835014343, -2.651400089263916, 0.5471000075340271, -2.137200117111206, -0.8015000224113464, 0.4887999892234802, -0.09390000253915787, 2.273699998855591 ]

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

-958.9728

null

PW91D

kJ/mol

null

-989.465792

kJ/mol

MOPAC_3874/PM7_reference

Sn(IV)O4C2 (ACDMSN)

3,874

0

1

CC(=CC(=O)C)O[Sn](OC(=CC(=O)C)C)(C)C

3.1.0

CC(=O)C=C(C)O[Sn](C)(C)OC(C)=CC(C)=O

2024.03.5

CC(=CC(=O)C)O[Sn](C)(C)OC(=CC(=O)C)C

20240905

[ "PM7" ]

Sn(IV)O4C2 (ACDMSN) H=-193.6 HR=PW91D

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

[ 50, 8, 8, 6, 6, 6, 8, 8, 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, 6, 6, 6 ]

[ "Sn", "O", "O", "C", "C", "C", "O", "O", "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", "C", "C", "C" ]

[ 0, 0, 0, 2.0546998977661133, 0, 0, 0.6241999864578247, 0, -2.1939001083374023, -0.8641999959945679, 1.8660999536514282, -0.6270999908447266, -3.5708999633789062, 0.14259999990463257, 2.9024999141693115, 1.312600016593933, 0.025200000032782555, 4.1666998863220215, -1.8831000328063965, 0.015300000086426735, 1.284999966621399, 0.6416000127792358, -0.033399999141693115, 1.9515000581741333, -0.8981999754905701, -1.8418999910354614, -0.6485999822616577, 3.0460000038146973, -0.007699999958276749, -0.781000018119812, 1.7050000429153442, -0.006300000008195639, -2.803100109100342, 2.9647998809814453, -0.011300000362098217, -2.164099931716919, 4.369100093841553, -0.012199999764561653, -0.06859999895095825, 1.6328999996185303, -0.008999999612569809, -4.306399822235107, -1.8847999572753906, 1.9443999528884888, -0.24819999933242798, -0.28459998965263367, 2.7098000049591064, -0.26109999418258667, -0.8938999772071838, 1.902899980545044, -1.7180999517440796, -3.7941999435424805, 1.0936000347137451, 3.4021999835968018, -4.233099937438965, 0.05959999933838844, 2.028899908065796, -3.8255999088287354, -0.6672999858856201, 3.5964999198913574, 1.2462999820709229, 0.9016000032424927, 4.823500156402588, 2.3066000938415527, 0.03370000049471855, 3.6923000812530518, 1.252500057220459, -0.8730000257492065, 4.795400142669678, -1.909500002861023, -1.916599988937378, -0.24400000274181366, -0.32019999623298645, -2.700900077819824, -0.3172999918460846, -0.9564999938011169, -1.8530000448226929, -1.7388999462127686, 4.9670000076293945, 0.8664000034332275, -0.3431999981403351, 4.9492998123168945, -0.9085000157356262, -0.32409998774528503, 4.236700057983398, 0.0003000000142492354, 1.0245000123977661, 0.5914000272750854, 0.004600000102072954, -4.6579999923706055, 2.140500068664551, 0.8682000041007996, -4.725800037384033, 2.114799976348877, -0.9034000039100647, -4.720099925994873, -1.402999997138977, 0.15029999613761902, 4.534200191497803, 3.861999988555908, -0.017999999225139618, -2.760499954223633, -2.121999979019165, 0.07959999889135361, 2.500999927520752, 0.21709999442100525, 0.03200000151991844, 3.1382999420166016, -1.1198999881744385, 0.09480000287294388, 3.496500015258789 ]

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

-810.0224

null

PW91D

kJ/mol

null

-789.1024

kJ/mol

MOPAC_3875/PM7_reference

Sn(IV)O4Cl2 (ACCLTI)

3,875

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Sn(IV)O4Cl2 (ACCLTI) H=-258.5 HR=PW91D

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

[ 50, 8, 8, 17, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 17, 8, 6, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 8 ]

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

[ 0, 0, 0, 2.044300079345703, 0, 0, 0.31130000948905945, 0, -2.0471999645233154, -0.2847000062465668, 2.3117001056671143, -0.05260000005364418, -0.949999988079071, -2.8701999187469482, -0.5802000164985657, -2.312999963760376, -2.5504000186920166, -0.5952000021934509, 2.9237000942230225, 0.07169999927282333, -0.906000018119812, 4.324900150299072, 0.10830000042915344, -0.38089999556541443, -0.477400004863739, -4.2754998207092285, -0.7930999994277954, 4.8282999992370605, 1.0441999435424805, -0.6628000140190125, 4.921000003814697, -0.7261000275611877, -0.7742999792098999, 4.345099925994873, 0.04129999876022339, 0.7210999727249146, -0.8493000268936157, -4.939300060272217, 0.0013000000035390258, 0.6227999925613403, -4.339200019836426, -0.7854999899864197, -0.8288000226020813, -4.674300193786621, -1.753999948501587, -3.034600019454956, -3.341099977493286, -0.75, 0.0414000004529953, -0.42890000343322754, 2.2901999950408936, -2.0153000354766846, -0.24330000579357147, -0.2295999974012375, -2.7669999599456787, -1.2431999444961548, -0.41499999165534973, 2.6491000652313232, 0.11169999837875366, -2.273699998855591, 1.3406000137329102, 0.07180000096559525, -2.76990008354187, -4.224599838256836, -0.9039000272750854, -0.4311999976634979, 3.4718000888824463, 0.17589999735355377, -2.972899913787842, 1.0636999607086182, 0.10849999636411667, -4.241399765014648, -4.75540018081665, -1.405900001525879, 0.39070001244544983, -4.697299957275391, -1.211300015449524, -1.3737000226974487, -4.388400077819824, 0.1817999929189682, -0.31459999084472656, 1.4372999668121338, 1.0414999723434448, -4.688600063323975, -0.016599999740719795, 0.05260000005364418, -4.452400207519531, 1.5491000413894653, -0.7290999889373779, -4.760000228881836, -0.02800000086426735, -2.031899929046631, -0.3977000117301941 ]

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

-1,081.564

null

PW91D

kJ/mol

null

-1,109.55496

kJ/mol

MOPAC_3876/PM7_reference

Sn(IV)O8 (ACETSN01)

3,876

0

1

CC(=O)O[Sn](OC(=O)C)(OC(=O)C)OC(=O)C

3.1.0

CC(=O)O[Sn](OC(C)=O)(OC(C)=O)OC(C)=O

2024.03.5

CC(=O)O[Sn](OC(=O)C)(OC(=O)C)OC(=O)C

20240905

[ "PM7" ]

Sn(IV)O8 (ACETSN01) H=-424.1 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 ]

[ 50, 8, 8, 6, 6, 8, 8, 6, 6, 8, 8, 6, 6, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.170799970626831, 0, 0, 1.1871999502182007, 0, -1.8875000476837158, 2.300600051879883, 0.01360000018030405, -1.2720999717712402, 3.6191000938415527, 0.04089999943971634, -1.940600037574768, -1.5597000122070312, -0.01759999990463257, 1.5930999517440796, 0.4869999885559082, 0.2808000147342682, 2.0982000827789307, -0.7124000191688538, 0.16990000009536743, 2.5246999263763428, -1.068600058555603, 0.2556999921798706, 3.9574999809265137, 0.21080000698566437, -2.1819000244140625, 0.40459999442100525, -1.221500039100647, -1.4874000549316406, -1.0080000162124634, -0.7149999737739563, -2.4969000816345215, -0.4106000065803528, -1.1640000343322754, -3.885200023651123, -0.651199996471405, 0.13899999856948853, 2.2202000617980957, -0.0982000008225441, -1.4423999786376953, 1.201799988746643, -1.0952999591827393, -0.896399974822998, 2.3268001079559326, -0.8312000036239624, -1.429900050163269, 3.613600015640259, -1.3273999691009521, 4.26669979095459, -0.7727000117301941, -1.5740000009536743, 4.144800186157227, 0.9872999787330627, -1.7283999919891357, 3.525700092315674, -0.05779999867081642, -3.0332999229431152, -1.5777000188827515, -0.6629999876022339, 4.291900157928467, -0.17820000648498535, 0.40209999680519104, 4.590400218963623, -1.7603000402450562, 1.0937000513076782, 4.142399787902832, -1.6878000497817993, -4.28410005569458, 0.23350000381469727, -0.3102000057697296, -4.552599906921387, -0.8495000004768372, -1.8561999797821045, -3.94569993019104, -1.5068999528884888, -2.445499897003174, 3.7941999435424805, -0.9376999735832214, -0.7937999963760376, 4.461699962615967, -1.0298000574111938, -1.5056999921798706, 3.6098999977111816, -2.427799940109253 ]

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

-1,774.4344

null

PW91D

kJ/mol

null

-1,584.71092

kJ/mol

MOPAC_3877/PM7_reference

Sn(IV)S2C2 (ACELID)

3,877

0

1

COC(=S)S[Sn](SC(=S)OC)(C)C

3.1.0

COC(=S)S[Sn](C)(C)SC(=S)OC

2024.03.5

COC(=S)S[Sn](C)(C)SC(=S)OC

20240905

[ "PM7" ]

Sn(IV)S2C2 (ACELID) H=-73.9 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 ]

[ 50, 16, 16, 6, 8, 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 16, 16 ]

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

[ 0, 0, 0, 2.5597000122070312, 0, 0, 0.18940000236034393, 0, -2.491499900817871, -1.04830002784729, 1.8041000366210938, 0.41200000047683716, 3.822700023651123, 0.007199999876320362, 2.233299970626831, -2.32669997215271, -0.021800000220537186, -2.2679998874664307, -1.0419000387191772, -1.8050999641418457, 0.42260000109672546, 2.607300043106079, 0.006899999920278788, 1.742900013923645, 3.9997000694274902, 0.01759999990463257, 3.6577000617980957, -1.4163999557495117, -0.020600000396370888, -3.2479000091552734, -3.718400001525879, -0.028999999165534973, -2.5845000743865967, -1.337399959564209, 1.8903000354766846, 1.4606000185012817, -0.45879998803138733, 2.690500020980835, 0.1662999987602234, -1.9645999670028687, 1.8497999906539917, -0.18410000205039978, -0.44690001010894775, -2.691499948501587, 0.19050000607967377, -1.9523999691009521, -1.861799955368042, -0.18160000443458557, -1.3417999744415283, -1.8802000284194946, 1.468999981880188, 3.572700023651123, -0.883899986743927, 4.110300064086914, 5.096199989318848, 0.01759999990463257, 3.743799924850464, 3.5738000869750977, 0.9261999726295471, 4.09689998626709, -3.9860000610351562, -0.9394999742507935, -3.1315999031066895, -3.9927000999450684, 0.8654000163078308, -3.1542999744415283, -4.181300163269043, -0.01860000006854534, -1.5902999639511108, 1.1167000532150269, 0.013399999588727951, 2.5274999141693115, -1.6931999921798706, -0.03269999846816063, -4.845699787139893 ]

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

-309.1976

null

PW91D

kJ/mol

null

-242.868648

kJ/mol

MOPAC_3878/PM7_reference

Sn(IV)S4Br2 (CARSNA)

3,878

0

1

CCOC(=S)S[Sn](SC(=S)OCC)(Br)Br

3.1.0

CCOC(=S)S[Sn](Br)(Br)SC(=S)OCC

2024.03.5

CCOC(=S)S[Sn](SC(=S)OCC)(Br)Br

20240905

[ "PM7" ]

Sn(IV)S4Br2 (CARSNA) H=-103.0 HR=PW91D

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

[ 50, 16, 16, 35, 6, 8, 6, 6, 1, 1, 1, 1, 1, 35, 16, 16, 6, 8, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.662899971008301, 0, 0, 0.9747999906539917, 0, -2.3877999782562256, 0.0020000000949949026, 2.356300115585327, 0.545199990272522, 2.575500011444092, 0.015799999237060547, -1.7101000547409058, 3.709399938583374, 0.041600000113248825, -2.3447000980377197, 3.7298998832702637, 0.06289999932050705, -3.800299882888794, 5.213500022888184, 0.11339999735355377, -4.102700233459473, 5.687900066375732, 1.0080000162124634, -3.673099994659424, 5.744500160217285, -0.7570000290870667, -3.689500093460083, 5.393899917602539, 0.12890000641345978, -5.186299800872803, 3.24429988861084, -0.8568000197410583, -4.172999858856201, 3.187999963760376, 0.9595999717712402, -4.151000022888184, -2.287899971008301, -0.23469999432563782, -0.7379000186920166, -0.12129999697208405, -0.7580000162124634, 2.465399980545044, 0.257999986410141, -2.630000114440918, 0.2515999972820282, 0.08869999647140503, -2.4005000591278076, 1.942199945449829, 0.1307000070810318, -3.4737000465393066, 2.67330002784729, -0.0066999997943639755, -3.3773000240325928, 4.11959981918335, 0.07769999653100967, -4.827499866485596, 4.549200057983398, 0.8223999738693237, -2.7614998817443848, 4.512199878692627, -0.9815999865531921, -2.9140000343322754, 4.354700088500977, -0.7307999730110168, -5.43120002746582, 4.111499786376953, 1.0252000093460083, -5.291399955749512, 4.237100124359131, 0.007400000002235174, -4.919300079345703, 5.6417999267578125 ]

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

-430.952

null

PW91D

kJ/mol

null

-505.381176

kJ/mol

MOPAC_3879/PM7_reference

Sn(IV)S4Cl(-) (BTHSNA10)

3,879

-1

1

Cc1ccc2c(c1)S[Sn-](S2)(Cl)Sc1cc(C)ccc1[S]

3.1.0

Cc1ccc([S-])c(S[Sn]2(Cl)Sc3ccc(C)cc3S2)c1

2024.03.5

CC1=CC2=C(C=C1)S[Sn](SC3=CC(=CC=C3[S])C)(S2)Cl

20240905

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

Sn(IV)S4Cl(-) (BTHSNA10) H=-73.9 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 ]

[ 50, 16, 16, 17, 16, 16, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.489799976348877, 0, 0, 0.2702000141143799, 0, -2.4774999618530273, -0.6273999810218811, 2.212100028991699, 0.47999998927116394, 0.03420000150799751, -1.0861999988555908, 2.2425999641418457, -2.1352999210357666, -1.2510000467300415, -0.2736000120639801, 2.0006000995635986, 0.265500009059906, -2.7334001064300537, 2.9340999126434326, 0.265500009059906, -1.6922999620437622, 4.286200046539307, 0.4756999909877777, -1.9672000408172607, 4.708799839019775, 0.6866999864578247, -3.2785000801086426, 3.775599956512451, 0.6848999857902527, -4.318999767303467, 2.4277000427246094, 0.47540000081062317, -4.0457000732421875, 6.154600143432617, 0.9093999862670898, -3.5815999507904053, -1.55840003490448, -1.8427000045776367, 2.391400098800659, -2.4709999561309814, -1.9133000373840332, 1.3324999809265137, -3.7060999870300293, -2.533099889755249, 1.5176000595092773, -4.035399913787842, -3.0833001136779785, 2.757200002670288, -3.1250998973846436, -3.0129001140594482, 3.8129000663757324, -1.8907999992370605, -2.3945999145507812, 3.628499984741211, -5.364500045776367, -3.7400999069213867, 2.940500020980835, 5.019800186157227, 0.4779999852180481, -1.1619999408721924, 4.102499961853027, 0.8481000065803528, -5.3404998779296875, 1.7122000455856323, 0.4779999852180481, -4.868100166320801, -4.425000190734863, -2.5931999683380127, 0.70169997215271, -3.3766000270843506, -3.4370999336242676, 4.779200077056885, -1.1917999982833862, -2.347599983215332, 4.463600158691406, 6.298500061035156, 1.7867000102996826, -4.225800037384033, 6.7519001960754395, 1.0714000463485718, -2.6754000186920166, 6.581099987030029, 0.04089999943971634, -4.102700233459473, -6.182300090789795, -3.024899959564209, 2.7743000984191895, -5.493599891662598, -4.154799938201904, 3.9470999240875244, -5.498799800872803, -4.565400123596191, 2.2274999618530273 ]

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

-309.1976

null

PW91D

kJ/mol

null

-447.365832

kJ/mol

MOPAC_3880/PM7_reference

Sn(IV)S4Cl2 (CIHDEC)

3,880

0

1

CCOC(=S)S[Sn](SC(=S)OCC)(Cl)Cl

3.1.0

CCOC(=S)S[Sn](Cl)(Cl)SC(=S)OCC

2024.03.5

CCOC(=S)S[Sn](SC(=S)OCC)(Cl)Cl

20240905

[ "PM7" ]

Sn(IV)S4Cl2 (CIHDEC) H=-153.8 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 ]

[ 50, 16, 16, 17, 6, 8, 6, 6, 17, 16, 16, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.644700050354004, 0, 0, 0.9348999857902527, 0, -2.3854000568389893, 0.020999999716877937, 2.2797000408172607, 0.5364999771118164, 2.5390000343322754, 0.02329999953508377, -1.7107000350952148, 3.4960999488830566, 0.05260000005364418, -2.5896999835968018, 4.883600234985352, 0.08309999853372574, -2.1500000953674316, 5.639800071716309, 0.11819999665021896, -3.461899995803833, -2.239300012588501, -0.16099999845027924, -0.6535999774932861, -0.11270000040531158, -0.7001000046730042, 2.484100103378296, 0.16419999301433563, -2.600399971008301, 0.27219998836517334, 0.01730000041425228, -2.3464999198913574, 1.9707000255584717, 0.023600000888109207, -3.4209001064300537, 2.7021000385284424, -0.11140000075101852, -3.3180999755859375, 4.148200035095215, -0.0632999986410141, -4.768499851226807, 4.582300186157227, 5.087299823760986, -0.8269000053405762, -1.557800054550171, 5.0406999588012695, 0.9890000224113464, -1.5367000102996826, 6.724299907684326, 0.15940000116825104, -3.2906999588012695, 5.365900039672852, 0.994700014591217, -4.0680999755859375, 5.433700084686279, -0.7700999975204468, -4.076900005340576, 0.7312999963760376, -2.72189998626709, 4.541800022125244, -1.075700044631958, -2.830199956893921, 4.379899978637695, -0.15610000491142273, -4.856599807739258, 5.673500061035156, 0.8794999718666077, -5.252600193023682, 4.288599967956543, -0.8763999938964844, -5.35699987411499, 4.1315999031066895 ]

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

-643.4992

null

PW91D

kJ/mol

null

-581.84796

kJ/mol

MOPAC_3881/PM7_reference

Sn(IV)S4I2 (CARSNB)

3,881

0

1

CCO[C]1S[Sn]2(S1)S[C](S2)OCC.[I].[I]

3.1.0

CCO[C-]1S[Sn]2(S1)S[C-](OCC)S2.I.I

2024.03.5

CCO[C]1S[Sn]2(S1)S[C](OCC)S2.[I].[I]

20240905

[ "PM7" ]

Sn(IV)S4I2 (CARSNB) H=-133.6 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 ]

[ 50, 53, 53, 16, 16, 8, 6, 6, 16, 16, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.9235999584198, 0, 0, -0.5403000116348267, 0, -2.871799945831299, 0.10409999638795853, -0.8590999841690063, 2.4697000980377197, -0.5512999892234802, -2.492500066757202, 0.13030000030994415, -0.4002000093460083, -3.5429999828338623, 2.477799892425537, -0.17630000412464142, -3.5998001098632812, 3.9177000522613525, -0.40230000019073486, -5.065899848937988, 4.220200061798096, 0.007499999832361937, 2.5060999393463135, 0.5097000002861023, -2.423099994659424, 0.8783000111579895, 0.4357999861240387, -1.7253999710083008, 2.439500093460083, 0.6377000212669373, -2.3087000846862793, 3.572700023651123, 0.8730999827384949, -3.761199951171875, 3.6361000537872314, 0.9847999811172485, -3.9976999759674072, 5.105899810791016, 1.2603000402450562, 0.8572999835014343, -3.268699884414673, 4.127099990844727, -0.9065999984741211, -2.937000036239624, 4.414700031280518, -4.201900005340576, 3.2978999614715576, 0.02930000051856041, -4.081999778747559, 2.9821999073028564, 1.815000057220459, -1.4208999872207642, -5.3871002197265625, 3.9570000171661377, 0.289900004863739, -5.71150016784668, 3.6584999561309814, -0.2549999952316284, -5.2743000984191895, 5.2891998291015625, -3.5257999897003174, 5.428999900817871, 2.1998000144958496, -3.586699962615967, 5.743000030517578, 0.46230000257492065, -5.072199821472168, 5.32420015335083, 1.3365999460220337, -0.2822999954223633, -2.4161999225616455, 1.8482999801635742 ]

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

-558.9824

null

PW91D

kJ/mol

null

-464.92608

kJ/mol

MOPAC_3882/PM7_reference

SO2ClF

3,882

0

1

FS(=O)(=O)Cl

3.1.0

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

2024.03.5

O=S(=O)(F)Cl

20240905

[ "PM7" ]

SO2ClF I=12.61 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 16, 17, 9, 8, 8 ]

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

[ 0, 0, 0, 2.035099983215332, 0, 0, -0.20260000228881836, 0, -1.519700050354004, -0.4431999921798706, -1.2539000511169434, 0.49000000953674316, -0.4440000057220459, 1.2533999681472778, 0.49070000648498535 ]

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

null

12.61

null

LLNBS82

eV

null

-554.978312

kJ/mol

MOPAC_3883/PM7_reference

SO2F

3,883

0

2

[O]S(=O)F

3.1.0

O=[S+2]([O-])F

2024.03.5

O=S([O])F

20240905

[ "PM7" ]

SO2F HR=WHSMC03 H=-87.2

[ 1, 2, 3, 4 ]

[ 16, 8, 8, 9 ]

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

[ 0, 0, 0, 1.4176000356674194, 0, 0, -0.9207000136375427, 0, -1.0772000551223755, -0.47360000014305115, -1.052899956703186, 1.0410000085830688 ]

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

-364.8448

null

WHSMC03

kJ/mol

null

-449.169136

kJ/mol

MOPAC_3884/PM7_reference

SOCl

3,884

0

2

Cl[S]=O

3.1.0

O=[S+]Cl

2024.03.5

O=[S]Cl

20240905

[ "PM7" ]

SOCl HR=WHSMC03 H=-17.4

[ 1, 2, 3 ]

[ 16, 8, 17 ]

[ "S", "O", "Cl" ]

[ 0, 0, 0, 1.4499000310897827, 0, 0, -0.7621999979019165, 0, -1.8898999691009521 ]

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

-72.8016

null

WHSMC03

kJ/mol

null

-104.888696

kJ/mol

MOPAC_3885/PM7_reference

SOCl3

3,885

0

2

[O]S(Cl)(Cl)Cl

3.1.0

[O-][S+2](Cl)(Cl)Cl

2024.03.5

[O]S(Cl)(Cl)Cl

20240905

[ "PM7" ]

SOCl3 H=-47.5 HR=WHSMC03

[ 1, 2, 3, 4, 5 ]

[ 16, 17, 17, 17, 8 ]

[ "S", "Cl", "Cl", "Cl", "O" ]

[ 0, 0, 0, 2.0571000576019287, 0, 0, -0.41940000653266907, 0, -2.012399911880493, -0.4032999873161316, -1.9503999948501587, 0.5109999775886536, -0.616599977016449, 1.0048999786376953, 0.7784000039100647 ]

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

-198.74

null

WHSMC03

kJ/mol

null

-189.401312

kJ/mol

MOPAC_3886/PM7_reference

SOCl4

3,886

0

1

[O][S](Cl)(Cl)(Cl)Cl

3.1.0

[O-][S+3](Cl)(Cl)(Cl)Cl

2024.03.5

[O][S](Cl)(Cl)(Cl)Cl

20240905

[ "PM7" ]

SOCl4 H=-55.7 HR=WHSMC03

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

[ 16, 17, 17, 17, 8, 17 ]

[ "S", "Cl", "Cl", "Cl", "O", "Cl" ]

[ 0, 0, 0, 2.0534000396728516, 0, 0, -0.7754999995231628, 0, -1.9018000364303589, 0.08209999650716782, -2.122299909591675, -0.1225999966263771, -0.7979000210762024, 0.0010999999940395355, 1.1813000440597534, 0.08869999647140503, 2.1229000091552734, -0.12399999797344208 ]

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

-233.0488

null

WHSMC03

kJ/mol

null

-119.005512

kJ/mol

MOPAC_3887/PM7_reference

Sodium, anion

3,887

-1

1

[Na-]

3.1.0

[NaH2-]

2024.03.5

[Na]

20240905

[ "SINGLET", "OPEN(2,4)", "CHARGE=-1", "PM7" ]

Sodium, anion H=13.1 HR=LBLHLM88

[ 1 ]

[ 11 ]

[ "Na" ]

[ 0, 0, 0 ]

[]

54.8104

null

LBLHLM88

kJ/mol

null

82.851568

kJ/mol

MOPAC_3888/PM7_reference

Sodium bromide, dimer

3,888

0

1

[Na]Br.[Na]Br

3.1.0

[Na]Br.[Na]Br

2024.03.5

[Na]Br.[Na]Br

20240905

[ "PM7" ]

Sodium bromide, dimer H=-116.24 HR=NIST

[ 1, 2, 3, 4 ]

[ 11, 35, 11, 35 ]

[ "Na", "Br", "Na", "Br" ]

[ 0, 0, 0, 2.634399890899658, 0, 0, 2.550100088119507, 0, 2.6333000659942627, -0.08309999853372574, 0, 2.6331000328063965 ]

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

-486.34816

null

NIST

kJ/mol

null

-507.510832

kJ/mol

MOPAC_3889/PM7_reference

Sodium bromide

3,889

0

1

[Na]Br

3.1.0

[Na]Br

2024.03.5

[Na]Br

20240905

[ "PM7" ]

Sodium bromide H=-34.2 HR=WEPS1982 D=9.09 DR=NIST I=8.31 IR=LLNBS82

[ 1, 2 ]

[ 11, 35 ]

[ "Na", "Br" ]

[ 0, 0, 0, 2.47379994392395, 0, 0 ]

[ 1, 2, 1 ]

-143.0928

null

WEPS1982

kJ/mol

8.31

null

LLNBS82

eV

null

9.09

NIST

D

-152.347808

kJ/mol

MOPAC_3890/PM7_reference

Sodium chloride, cation

3,890

1

2

Cl[Na+]

3.1.0

[Na]Cl

2024.03.5

[Na]Cl

20240905

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

Sodium chloride, cation H=165.2 HR=WEPS1982

[ 1, 2 ]

[ 11, 17 ]

[ "Na", "Cl" ]

[ 0, 0, 0, 2.701200008392334, 0, 0 ]

[ 1, 2, 1 ]

691.1968

null

WEPS1982

kJ/mol

null

755.760104

kJ/mol

MOPAC_3891/PM7_reference

Sodium chloride, dimer

3,891

0

1

[Na]Cl.[Cl].[Na]

3.1.0

[Cl-].[NaH2-].[Na]Cl

2024.03.5

[Na].[Na]Cl.[Cl]

20240905

[ "PM7" ]

Sodium chloride, dimer H=-135.34 HR=NIST

[ 1, 2, 3, 4 ]

[ 11, 17, 11, 17 ]

[ "Na", "Cl", "Na", "Cl" ]

[ 0, 0, 0, 2.563800096511841, 0, 0, 2.510200023651123, 0, 2.563499927520752, -0.051100000739097595, 0, 2.5624001026153564 ]

[ 3, 4, 1 ]

-566.26256

null

NIST

kJ/mol

null

-507.607064

kJ/mol

MOPAC_3892/PM7_reference

Sodium chloride

3,892

0

1

[Na]Cl

3.1.0

[Na]Cl

2024.03.5

[Na]Cl

20240905

[ "PM7" ]

Sodium chloride H=-43.36 HR=NIST D=8.97 DR=NIST

[ 1, 2 ]

[ 11, 17 ]

[ "Na", "Cl" ]

[ 0, 0, 0, 2.406100034713745, 0, 0 ]

[ 1, 2, 1 ]

-181.41824

null

NIST

kJ/mol

null

8.97

NIST

D

-150.54032

kJ/mol

MOPAC_3893/PM7_reference

Sodium cyanide, dimer

3,893

0

1

[C][N][Na].[Na]N=[C]

3.1.0

[C-2]=N[Na].[C-3][N-][Na]

2024.03.5

[C]=N[Na].[C][N][Na]

20240905

[ "PM7" ]

Sodium cyanide, dimer H=-2.1 HR=NIST

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

[ 11, 6, 7, 11, 6, 7 ]

[ "Na", "C", "N", "Na", "C", "N" ]

[ 0, 0, 0, 2.171600103378296, 0, 0, 3.341200113296509, 0, 0.00009999999747378752, 3.5845000743865967, 0.09200000017881393, -2.158900022506714, 1.4206000566482544, 0.10779999941587448, -2.5234999656677246, 0.33739998936653137, 0.08900000154972076, -2.0871999263763428 ]

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

-8.7864

null

NIST

kJ/mol

null

-27.304784

kJ/mol

MOPAC_3894/PM7_reference

Sodium cyanide

3,894

0

1

[Na]C#N

3.1.0

N#C[Na]

2024.03.5

C(#N)[Na]

20240905

[ "PM7" ]

Sodium cyanide H=22.53 HR=NIST

[ 1, 2, 3 ]

[ 11, 6, 7 ]

[ "Na", "C", "N" ]

[ 0, 0, 0, 2.0355000495910645, 0, 0, 3.188699960708618, 0, 0 ]

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

94.26552

null

NIST

kJ/mol

null

100.077096

kJ/mol

MOPAC_3895/PM7_reference

Sodium dimer, cation

3,895

1

2

[Na][Na+]

3.1.0

[Na][Na]

2024.03.5

[Na][Na]

20240905

[ "OPEN(1,8)", "NOANCI", "CHARGE=1", "PM7" ]

Sodium dimer, cation H=147.61 HR=WEPS1982

[ 1, 2 ]

[ 11, 11 ]

[ "Na", "Na" ]

[ 0, 0, 0, 2.1789000034332275, 0, 0 ]

[ 1, 2, 1 ]

617.60024

null

WEPS1982

kJ/mol

null

604.926904

kJ/mol

MOPAC_3896/PM7_reference

Sodium fluoride, dimer

3,896

0

1

F[Na].F[Na]

3.1.0

F[Na].F[Na]

2024.03.5

F[Na].F[Na]

20240905

[ "PM7" ]

Sodium fluoride, dimer H=-202.34 HR=NIST

[ 1, 2, 3, 4 ]

[ 11, 9, 11, 9 ]

[ "Na", "F", "Na", "F" ]

[ 0, 0, 0, 2.074700117111206, 0, 0, 2.157900094985962, 0, 2.0738000869750977, 0.08320000022649765, 0, 2.0734000205993652 ]

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

-846.59056

null

NIST

kJ/mol

null

-810.311096

kJ/mol

MOPAC_3897/PM7_reference

Sodium fluoride

3,897

0

1

F[Na]

3.1.0

F[Na]

2024.03.5

F[Na]

20240905

[ "PM7" ]

Sodium fluoride H=-69.6 HR=WEPS1982 D=8.12 DR=NIST S=51.72 CP=7.65

[ 1, 2 ]

[ 11, 9 ]

[ "Na", "F" ]

[ 0, 0, 0, 1.9358999729156494, 0, 0 ]

[ 1, 2, 1 ]

-291.2064

null

WEPS1982

kJ/mol

null

216.39648

J/mol/K

32.0076

J/mol/K

8.12

NIST

D

-282.993208

kJ/mol

MOPAC_3898/PM7_reference

Sodium hydride

3,898

0

1

[NaH]

3.1.0

[NaH]

2024.03.5

[NaH]

20240905

[ "PM7" ]

Sodium hydride H=29.7 HR=NIST D=7.0 DR=NLM1967

[ 1, 2 ]

[ 11, 1 ]

[ "Na", "H" ]

[ 0, 0, 0, 1.5103000402450562, 0, 0 ]

[ 1, 2, 1 ]

124.2648

null

NIST

kJ/mol

null

7

NLM1967

D

183.317776

kJ/mol

MOPAC_3899/PM7_reference

Sodium hydroxide, dimer

3,899

0

1

O[Na].O[Na]

3.1.0

O[Na].O[Na]

2024.03.5

O[Na].O[Na]

20240905

[ "PM7" ]

Sodium hydroxide, dimer H=-145.2 HR=NIST

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

[ 11, 8, 1, 11, 8, 1 ]

[ "Na", "O", "H", "Na", "O", "H" ]

[ 0, 0, 0, 2.200500011444092, 0, 0, 2.8594000339508057, 0.6036999821662903, 0, 1.972000002861023, -2.188199996948242, -0.049400001764297485, -0.22930000722408295, -2.1879000663757324, -0.05180000141263008, -0.8920000195503235, -2.7867000102996826, -0.07000000029802322 ]

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

-607.5168

null

NIST

kJ/mol

null

-598.236688

kJ/mol

MOPAC_3900/PM7_reference

Sodium hydroxide

3,900

0

1

O[Na]

3.1.0

O[Na]

2024.03.5

O[Na]

20240905

[ "GEO-OK", "PM7" ]

Sodium hydroxide H=-43.7 HR=NIST

[ 1, 2, 3 ]

[ 11, 8, 1 ]

[ "Na", "O", "H" ]

[ 0, 0, 0, 2.009700059890747, 0, 0, 2.8801000118255615, 0, 0.005799999926239252 ]

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

-182.8408

null

NIST

kJ/mol

null

-186.54364

kJ/mol