molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_1701/PM7_reference

Cd(II)Br4(=)

1,701

-2

1

Br[Cd-2](Br)(Br)Br

3.1.0

Br[Cd](Br)(Br)Br

2024.03.5

Br[Cd](Br)(Br)Br

20240905

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

Cd(II)Br4(=) H=-153.2 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 48, 35, 35, 35, 35 ]

[ "Cd", "Br", "Br", "Br", "Br" ]

[ 0, 0, 0, 2.669300079345703, 0, 0, -0.8907999992370605, 0, -2.516200065612793, -0.8898000121116638, -2.179500102996826, 1.2580000162124634, -0.8903999924659729, 2.178999900817871, 1.2585999965667725 ]

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

-640.9888

null

PW91D

kJ/mol

null

-616.654656

kJ/mol

MOPAC_1702/PM7_reference

Cd(II)Cl4(=)

1,702

-2

1

Cl[Cd-2](Cl)(Cl)Cl

3.1.0

Cl[Cd](Cl)(Cl)Cl

2024.03.5

Cl[Cd](Cl)(Cl)Cl

20240905

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

Cd(II)Cl4(=) H=-179.6 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 48, 17, 17, 17, 17 ]

[ "Cd", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.3966000080108643, 0, 0, -0.7991999983787537, 0, -2.259399890899658, -0.7985000014305115, -1.957200050354004, 1.1294000148773193, -0.7991999983787537, 1.9563000202178955, 1.1303999423980713 ]

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

-751.4464

null

PW91D

kJ/mol

null

-728.974136

kJ/mol

MOPAC_1703/PM7_reference

Cd(II)F4(=)

1,703

-2

1

F[Cd-2](F)(F)F

3.1.0

F[Cd](F)(F)F

2024.03.5

F[Cd](F)(F)F

20240905

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

Cd(II)F4(=) H=-243.7 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 48, 9, 9, 9, 9 ]

[ "Cd", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.043299913406372, 0, 0, -0.6820999979972839, 0, -1.9259999990463257, -0.6794000267982483, -1.6694999933242798, 0.9621000289916992, -0.6820999979972839, 1.6664999723434448, 0.9656000137329102 ]

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

-1,019.6408

null

PW91D

kJ/mol

null

-1,022.916872

kJ/mol

MOPAC_1704/PM7_reference

Cd(II)I4(2-) (HIBRUF)

1,704

-2

1

[I-2][Cd](I)(I)I

3.1.0

I[Cd](I)(I)I

2024.03.5

[Cd](I)(I)(I)I

20240905

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

Cd(II)I4(2-) (HIBRUF) H=-109.9 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 53, 53, 53, 53, 48 ]

[ "I", "I", "I", "I", "Cd" ]

[ 0, 0, 0, 4.630000114440918, 0, 0, 2.2651000022888184, 0, 4.081900119781494, 2.29229998588562, 3.78439998626709, 1.3681999444961548, 2.3117001056671143, 0.9337000250816345, 1.3802000284194946 ]

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

-459.8216

null

PW91D

kJ/mol

null

-544.00368

kJ/mol

MOPAC_1705/PM7_reference

Cd(II)N2C2 (LAJMOY)

1,705

0

1

C[N]1(C)CC[N]([Cd]1(C)C)(C)C

3.1.0

C[N+]1(C)CC[N+](C)(C)[Cd]1(C)C

2024.03.5

C[N]1(C)CC[N](C)(C)[Cd]1(C)C

20240905

[ "PM7" ]

Cd(II)N2C2 (LAJMOY) H=15.8 HR=PW91D

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

[ 48, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.5987000465393066, 0, 0, 0.8255000114440918, 0, -2.459199905395508, -0.5286999940872192, -2.069700002670288, 0.3653999865055084, 3.1484999656677246, -1.3308000564575195, 0.3734000027179718, 3.055000066757202, 0.38519999384880066, -1.3691999912261963, 0.05339999869465828, -1.0103000402450562, -3.2363998889923096, 2.268899917602539, -0.3880000114440918, -2.4579999446868896, -0.5206999778747559, 2.0678999423980713, 0.3856000006198883, 3.08870005607605, 1.0115000009536743, 0.9782999753952026, 0.649399995803833, 1.3306000232696533, -3.1010000705718994, -0.5494999885559082, -2.125699996948242, 1.4450000524520874, 0.22699999809265137, -2.6870999336242676, -0.08609999716281891, -1.5018999576568604, -2.161799907684326, -0.09529999643564224, 2.7692999839782715, -1.6095000505447388, 1.3730000257492065, 4.246799945831299, -1.3717000484466553, 0.39169999957084656, 2.7785000801086426, -2.0977001190185547, -0.32739999890327454, 2.8863000869750977, 1.4780000448226929, -1.500499963760376, 4.141600131988525, 0.20810000598430634, -1.5151000022888184, -1.0124000310897827, -0.7226999998092651, -3.2481000423431396, 0.39309999346733093, -1.1318000555038452, -4.2743000984191895, 0.1145000010728836, -1.9891999959945679, -2.7269999980926514, 2.7502999305725098, -0.21150000393390656, -3.4430999755859375, 2.338399887084961, -1.4804999828338623, -2.2553000450134277, 0.14720000326633453, 2.6874001026153564, -0.1858000010251999, -0.3953999876976013, 2.1600000858306885, 1.4550000429153442, -1.5503000020980835, 2.1217000484466553, 0.05979999899864197, 2.624500036239624, 1.9896999597549438, 0.7569000124931335, 4.180699825286865, 1.1332999467849731, 0.9872000217437744, 2.7604000568389893, 0.7245000004768372, 1.9924999475479126, 1.1930999755859375, 2.0977001190185547, -2.524399995803833, 0.9871000051498413, 1.37090003490448, -4.146299839019775, -0.41909998655319214, 1.6095000505447388, -3.0657999515533447 ]

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

66.1072

null

PW91D

kJ/mol

null

62.751632

kJ/mol

MOPAC_1706/PM7_reference

Cd(II)N2Cl2 (CDPYCL)

1,706

0

1

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

3.1.0

Cl[Cd](Cl)(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1

2024.03.5

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

20240905

[ "PM7" ]

Cd(II)N2Cl2 (CDPYCL) H=-22.7 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 ]

[ 48, 17, 7, 6, 6, 6, 6, 17, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

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

[ 0, 0, 0, 2.26990008354187, 0, 0, -0.3849000036716461, 0, -2.192699909210205, 0.4296000003814697, -0.13490000367164612, -4.463099956512451, -0.8439000248908997, 0.1363999992609024, -4.956500053405762, -1.8854999542236328, 0.3400000035762787, -4.055200099945068, -1.6236000061035156, 0.26739999651908875, -2.6844000816345215, -1.9321000576019287, 0.9333999752998352, 0.7368000149726868, -0.3736000061035156, -2.1273000240325928, 0.5357000231742859, -1.597000002861023, -2.5373001098632812, 0.9625999927520752, 0.6294000148773193, -3.0439999103546143, 0.5008999705314636, -1.8516000509262085, -3.8547000885009766, 1.3526999950408936, 0.4399999976158142, -4.376500129699707, 0.8766999840736389, -0.8185999989509583, -4.787300109863281, 1.3079999685287476, 1.6273000240325928, -0.39879998564720154, -2.661600112915039, 1.2684999704360962, -0.2946000099182129, -5.137800216674805, -1.0223000049591064, 0.19120000302791595, -6.031000137329102, -2.8926000595092773, 0.5587000250816345, -4.404799938201904, -2.4284000396728516, 0.43479999899864197, -1.9460999965667725, -2.3956000804901123, -1.7742999792099, 0.9972000122070312, 1.620300054550171, -2.6882998943328857, 0.16580000519752502, -2.8466999530792236, -4.138400077819824, 1.6901999711990356, 1.2726000547409058, -5.076300144195557, 0.8343999981880188, -0.9912999868392944, -5.821000099182129, 1.6093000173568726, 0.6255000233650208, -0.19519999623298645, -3.0808000564575195 ]

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

-94.9768

null

PW91D

kJ/mol

null

-78.362136

kJ/mol

MOPAC_1707/PM7_reference

Cd(II)N3I2 (JAQRUO)

1,707

0

1

CN1CC[NH2][Cd]([NH2]CC1)(I)I

3.1.0

CN1CC[NH2+][Cd](I)(I)[NH2+]CC1

2024.03.5

CN1CC[NH2][Cd]([NH2]CC1)(I)I

20240905

[ "PM7" ]

Cd(II)N3I2 (JAQRUO) H=-45.0 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 ]

[ 48, 53, 53, 7, 7, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6 ]

[ "Cd", "I", "I", "N", "N", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 2.7734999656677246, 0, 0, -1.4042999744415283, 0, -2.3812999725341797, -0.44909998774528503, 1.9450000524520874, 0.9598000049591064, -1.8796000480651855, -0.06949999928474426, 3.3304998874664307, -3.0745999813079834, 0.12039999663829803, 4.177299976348877, -1.1198999881744385, -1.270799994468689, 3.746500015258789, -0.16899999976158142, -1.7268999814987183, 2.611299991607666, -0.8069000244140625, -1.5693000555038452, 1.2491999864578247, -0.7494999766349792, 2.5632998943328857, 0.1882999986410141, 0.4431000053882599, 2.3185999393463135, 1.3142000436782837, -2.4435999393463135, 1.5865999460220337, 1.6382999420166016, -1.6791000366210938, 3.039400100708008, 2.351900100708008, -1.1483999490737915, 1.7716000080108643, 4.2067999839782715, 0.03220000118017197, 0.9031000137329102, 3.2200000286102295, -3.6312999725341797, 1.0075000524520874, 3.8294999599456787, -2.860100030899048, 0.2451999932527542, 5.249300003051758, -3.74780011177063, -0.7458999752998352, 4.055600166320801, -1.848099946975708, -2.085200071334839, 3.9644999504089355, -0.5335999727249146, -1.1232999563217163, 4.678599834442139, 0.7814000248908997, -1.1424000263214111, 2.640899896621704, 0.12409999966621399, -2.785900115966797, 2.7750000953674316, -1.8036999702453613, -1.3125, 1.3812999725341797, -0.7753000259399414, -2.464400053024292, 0.743399977684021, -1.0496000051498413, 1.158400058746338, 3.2860000133514404, -1.4865000247955322, 1.9876999855041504, 2.052500009536743 ]

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

-188.28

null

PW91D

kJ/mol

null

-153.711792

kJ/mol

MOPAC_1708/PM7_reference

Cd(II)N6 (CDENIC)

1,708

0

1

S=C=N[Cd]12([NH2]CC[NH2]2)([NH2]CC[NH2]1)N=C=S

3.1.0

S=C=N[Cd]12(N=C=S)([NH2+]CC[NH2+]1)[NH2+]CC[NH2+]2

2024.03.5

C1C[NH2][Cd]2([NH2]1)([NH2]CC[NH2]2)(N=C=S)N=C=S

20240905

[ "PM7" ]

Cd(II)N6 (CDENIC) H=12.9 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 ]

[ 48, 7, 7, 7, 16, 7, 7, 7, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.5118000507354736, 0, 0, 0.7670000195503235, 0, -2.39490008354187, -0.035999998450279236, 1.919700026512146, -0.05290000140666962, -0.08810000121593475, 4.698500156402588, -0.12970000505447388, -2.50819993019104, 0.002300000051036477, 0.07429999858140945, -0.6909000277519226, -0.009499999694526196, 2.407599925994873, 0.018300000578165054, -1.9210000038146973, 0.013000000268220901, -2.9528000354766846, -0.3896999955177307, 1.444000005722046, -2.1280999183654785, 0.3833000063896179, 2.501800060272217, 0.03799999877810478, -3.1019999980926514, 0.004100000020116568, 0.06109999865293503, -4.701099872589111, -0.00019999999494757503, 4.079899787902832, 0.2046000063419342, -1.4850000143051147, 2.8292999267578125, 1.4851000308990479, -1.486799955368042, 2.65939998626709, -0.20919999480247498, -3.433799982070923, 2.276400089263916, -1.4881999492645264, -2.2421000003814697, 2.8661000728607178, 0.6373999714851379, 0.7041000127792358, 2.808300018310547, -0.9423999786376953, 0.2328999936580658, 0.6360999941825867, 0.9426000118255615, -2.748300075531006, 0.2037000060081482, -0.6366999745368958, -2.947000026702881, -2.806299924850464, 0.9467999935150146, -0.14920000731945038, -2.884500026702881, -0.6316999793052673, -0.6215000152587891, -0.10970000177621841, 0.6208999752998352, 2.9484000205993652, -0.5497000217437744, -0.9559999704360962, 2.746999979019165, -2.794100046157837, -1.4866000413894653, 1.5628000497817993, -4.03380012512207, -0.195700004696846, 1.6033999919891357, -2.203900098800659, 1.4799000024795532, 2.3173000812530518, -2.547300100326538, 0.19099999964237213, 3.5113000869750977, 2.992500066757202, 0.39010000228881836, -1.3585000038146973, 2.205899953842163, -0.39329999685287476, -2.4375, -0.05860000103712082, 3.1001999378204346, -0.08479999750852585 ]

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

53.9736

null

PW91D

kJ/mol

null

75.27016

kJ/mol

MOPAC_1709/PM7_reference

Cd(II)N6(2+) (ENCDSS)

1,709

2

1

C1C[NH2][Cd+2]23([NH2]1)([NH2]CC[NH2]3)[NH2]CC[NH2]2

3.1.0

C1C[NH2+][Cd]23([NH2+]1)([NH2+]CC[NH2+]2)[NH2+]CC[NH2+]3

2024.03.5

C1C[NH2][Cd]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3

20240905

[ "CHARGE=2", "PM7" ]

Cd(II)N6(2+) (ENCDSS) H=271.3 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 ]

[ 48, 7, 7, 7, 7, 7, 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, 6, 6 ]

[ "Cd", "N", "N", "N", "N", "N", "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", "C", "C" ]

[ 0, 0, 0, 2.308300018310547, 0, 0, 0.5697000026702881, 0, -2.23580002784729, -0.07980000227689743, 0.5935999751091003, 2.2311999797821045, -0.09889999777078629, -2.2523000240325928, 0.4948999881744385, -0.5016999840736389, 2.254699945449829, -0.025100000202655792, -2.1865999698638916, -0.5845000147819519, -0.4440000057220459, -0.053300000727176666, 2.0897998809814453, 2.416300058364868, -1.5205999612808228, -2.745699882507324, 0.5921000242233276, -0.9253000020980835, 2.7535998821258545, 1.3335000276565552, -2.3687000274658203, -2.0803000926971436, -0.508400022983551, 3.9372000694274902, -0.04540000110864639, -1.4458999633789062, 2.853100061416626, -1.4641000032424927, -1.4730000495910645, 2.1623001098632812, 1.4285999536514282, -2.424799919128418, 2.3731000423431396, -0.011300000362098217, -3.4576001167297363, 2.6201999187469482, 0.9433000087738037, 0.26030001044273376, 2.690500020980835, -0.6373999714851379, 0.70660001039505, -0.007499999832361937, 0.6539000272750854, -2.7751998901367188, 0.37059998512268066, -0.9369999766349792, -2.6066999435424805, 0.6848000288009644, 0.16990000009536743, 2.7671000957489014, -0.9519000053405762, 0.2175000011920929, 2.6221001148223877, 0.39910000562667847, -2.474100112915039, 1.3633999824523926, 0.38659998774528503, -2.7576000690460205, -0.25600001215934753, 0.34209999442100525, 2.757699966430664, -0.3248000144958496, -1.2308000326156616, 2.475399971008301, -0.7116000056266785, -2.7702999114990234, -0.20260000228881836, 0.30979999899864197, -2.5241000652313232, -0.1623000055551529, -1.315600037574768, 0.9998000264167786, 2.4458000659942627, 2.3505001068115234, -0.420199990272522, 2.3803999423980713, 3.4302000999450684, -1.9212000370025635, -2.5037999153137207, 1.6025999784469604, -1.572700023651123, -3.856800079345703, 0.4918000102043152, -0.8382999897003174, 3.864799976348877, 1.402899980545044, -2.001699924468994, 2.51419997215271, 1.489300012588501, -3.441999912261963, -2.3638999462127686, -0.38600000739097595, -2.0634000301361084, -2.4405999183654785, -1.5169999599456787, 2.868799924850464, -0.35670000314712524, -1.3538999557495117, 2.0269999504089355, 0.3240000009536743, -2.4502999782562256 ]

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

1,135.1192

null

PW91D

kJ/mol

null

1,272.22888

kJ/mol

MOPAC_1710/PM7_reference

Cd(II)O4N2 (BUNVUB10)

1,710

0

1

CC1[NH2][Cd]2(OC1=O)[NH2]C(C(=O)O2)C.O.O

3.1.0

CC1[NH2+][Cd]2([NH2+]C(C)C(=O)O2)OC1=O.O.O

2024.03.5

CC1C(=O)O[Cd]2([NH2]1)[NH2]C(C)C(=O)O2.O.O

20240905

[ "PM7" ]

Cd(II)O4N2 (BUNVUB10) H=-308.6 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 ]

[ 48, 7, 8, 8, 8, 7, 8, 8, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]

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

[ 0, 0, 0, 2.075200080871582, 0, 0, 0.8920000195503235, 0, -2.313999891281128, -1.4177000522613525, -1.2091000080108643, -2.3271000385284424, 2.8564999103546143, 0.25589999556541443, -3.38070011138916, -1.4701000452041626, 0.2159000039100647, 1.521399974822998, -0.9190999865531921, -1.975100040435791, 0.08619999885559082, -1.1806999444961548, 1.1513999700546265, -1.521399974822998, -1.7522000074386597, -1.1298999786376953, 2.1875, -1.722100019454956, -2.230799913406372, 1.0547000169754028, -0.6840000152587891, -1.4990999698638916, 3.2014999389648438, -2.444700002670288, -3.188800096511841, 1.1717000007629395, 2.5492000579833984, 2.964099884033203, -1.7848000526428223, 2.759700059890747, 2.830399990081787, -0.03869999945163727, 1.1815999746322632, 2.49429988861084, -0.8057000041007996, -1.4706000089645386, -1.837499976158142, -1.5778000354766846, -1.2446999549865723, 0.9086999893188477, 2.244800090789795, -0.45579999685287476, 1.2829999923706055, -2.2070000171661377, -2.7662999629974365, -1.1180000305175781, 2.6435999870300293, -0.8385000228881836, -2.5367000102996826, 3.5495998859405518, 0.33160001039505005, -1.4780000448226929, 2.7857000827789307, -0.7005000114440918, -0.8562999963760376, 4.0879998207092285, 2.370800018310547, -0.9768999814987183, -0.21580000221729279, -0.4970000088214874, -1.2354999780654907, -2.655400037765503, -2.3366000652313232, 0.536899983882904, 1.0489000082015991, -1.6449999809265137, 0.3253999948501587, -1.941100001335144, 2.481600046157837, 0.26589998602867126, 0.9086999893188477, 3.794100046157837, 0.8414999842643738, -1.0406999588012695, 2.6875, 0.9079999923706055, -1.0750000476837158, 2.2720999717712402, 2.3626999855041504, -0.901199996471405, 2.105799913406372, 0.3319000005722046, -2.4381000995635986 ]

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

-1,291.1824

null

PW91D

kJ/mol

null

-1,343.18952

kJ/mol

MOPAC_1711/PM7_reference

Cd(II)S2Br2 (PEKSUT)

1,711

0

1

NC(=[NH2])S[Cd](SC(=[NH2])N)(Br)Br

3.1.0

NC(=[NH2+])S[Cd](Br)(Br)SC(N)=[NH2+]

2024.03.5

C(=[NH2])(N)S[Cd](SC(=[NH2])N)(Br)Br

20240905

[ "PM7" ]

Cd(II)S2Br2 (PEKSUT) H=-60.0 HR=PW91D

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

[ 48, 35, 35, 16, 6, 7, 1, 1, 7, 1, 1, 16, 6, 7, 1, 1, 7, 1, 1 ]

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

[ 0, 0, 0, 2.6380999088287354, 0, 0, 0.13420000672340393, 0, -2.8422999382019043, -0.6628999710083008, -2.411600112915039, 0.03350000083446503, 0.24269999563694, -2.7913999557495117, -1.4722000360488892, -0.4480000138282776, -3.046999931335449, -2.605799913406372, 0.0020000000949949026, -3.0959999561309814, -3.5069000720977783, -1.4431999921798706, -2.862799882888794, -2.6458001136779785, 1.5842000246047974, -2.9267001152038574, -1.4569000005722046, 2.1335999965667725, -2.9356000423431396, -2.302299976348877, 2.1194000244140625, -2.728100061416626, -0.6126000285148621, -0.66839998960495, 2.409899950027466, 0.030400000512599945, 0.22579999268054962, 2.7887001037597656, -1.4824999570846558, -0.4740000069141388, 3.0434000492095947, -2.61080002784729, -0.031199999153614044, 3.0913000106811523, -3.515700101852417, -1.4694000482559204, 2.859499931335449, -2.6428000926971436, 1.5672999620437622, 2.9238998889923096, -1.4778000116348267, 2.1101999282836914, 2.932800054550171, -2.327500104904175, 2.1092000007629395, 2.7256999015808105, -0.6377000212669373 ]

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

-251.04

null

PW91D

kJ/mol

null

-208.610056

kJ/mol

MOPAC_1712/PM7_reference

Cd(II)S2Cl2 (CTURCD)

1,712

0

1

NC(=[NH2])S[Cd](SC(=[NH2])N)(Cl)Cl

3.1.0

NC(=[NH2+])S[Cd](Cl)(Cl)SC(N)=[NH2+]

2024.03.5

C(=[NH2])(N)S[Cd](SC(=[NH2])N)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Cd(II)S2Cl2 (CTURCD) H=-77.8 HR=PW91D

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

[ 48, 17, 17, 16, 6, 7, 7, 16, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3959999084472656, 0, 0, 0.11389999836683273, 0, -2.6347999572753906, -0.6198999881744385, 2.4082999229431152, -0.09390000253915787, 0.2522999942302704, 2.6482999324798584, -1.6527999639511108, 1.600000023841858, 2.6619999408721924, -1.7029000520706177, -0.4668999910354614, 2.977400064468384, -2.755500078201294, -0.6173999905586243, -2.407399892807007, -0.09430000185966492, 0.25270000100135803, -2.6470999717712402, -1.6543999910354614, -0.46799999475479126, -2.977099895477295, -2.756500005722046, 1.6002000570297241, -2.6626999378204346, -1.704699993133545, 2.09689998626709, 2.5790998935699463, -2.576900005340576, 2.1556999683380127, 2.384700059890747, -0.8876000046730042, -0.06430000066757202, 2.911099910736084, -3.677999973297119, -1.4737999439239502, 2.876199960708618, -2.7407000064849854, -1.4744999408721924, -2.8691000938415527, -2.740799903869629, -0.06689999997615814, -2.9056999683380127, -3.6796000003814697, 2.155900001525879, -2.391400098800659, -0.8878999948501587, 2.0971999168395996, -2.5771000385284424, -2.5785000324249268 ]

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

-325.5152

null

PW91D

kJ/mol

null

-314.435968

kJ/mol

MOPAC_1713/PM7_reference

Cd(II)S2I2 (ZZZAWD01)

1,713

0

1

NC(=[NH2])S[Cd](SC(=[NH2])N)(I)I

3.1.0

NC(=[NH2+])S[Cd](I)(I)SC(N)=[NH2+]

2024.03.5

C(=[NH2])(N)S[Cd](SC(=[NH2])N)(I)I

20240905

[ "PM7" ]

Cd(II)S2I2 (ZZZAWD01) H=-30.3 HR=PW91D

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

[ 48, 16, 16, 53, 53, 6, 7, 1, 1, 7, 1, 1, 6, 7, 1, 1, 7, 1, 1 ]

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

[ 0, 0, 0, 2.5165998935699463, 0, 0, -2.0864999294281006, 0, -1.4111000299453735, -0.6489999890327454, 1.819599986076355, 2.0933001041412354, -0.48829999566078186, -2.3392999172210693, 1.6023999452590942, 2.6884000301361084, -0.2989000082015991, 1.7574000358581543, 2.7363998889923096, 0.7361000180244446, 2.6205999851226807, 2.7156999111175537, 0.617900013923645, 3.6198999881744385, 2.571899890899658, 1.6865999698638916, 2.300299882888794, 2.8810999393463135, -1.5582000017166138, 2.203399896621704, 2.8573999404907227, -1.8016999959945679, 3.1800999641418457, 2.789599895477295, -2.3478000164031982, 1.5698000192642212, -3.214400053024292, -0.2696000039577484, -0.04780000075697899, -3.7395999431610107, 0.782800018787384, 0.6137999892234802, -4.270599842071533, 0.6852999925613403, 1.4635000228881836, -3.416599988937378, 1.7274999618530273, 0.42170000076293945, -3.6212000846862793, -1.5214999914169312, 0.24799999594688416, -4.151400089263916, -1.742799997329712, 1.0748000144958496, -3.203000068664551, -2.3234000205993652, -0.2151000052690506 ]

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

-126.7752

null

PW91D

kJ/mol

null

-156.050648

kJ/mol

MOPAC_1714/PM7_reference

Cd(II)S2N2Cl2 (TCHZCD)

1,714

0

1

NNC(=S)N[NH2][Cd](S[C](NN)NN)(Cl)Cl

3.1.0

NNC(=S)N[NH2+][Cd](Cl)(Cl)S[C-](NN)NN

2024.03.5

C(=S)(NN)N[NH2][Cd](S[C](NN)NN)(Cl)Cl

20240905

[ "PULAY", "PM7" ]

Cd(II)S2N2Cl2 (TCHZCD) H=34.4 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 ]

[ 48, 16, 7, 17, 7, 7, 17, 7, 16, 7, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 7 ]

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

[ 0, 0, 0, 4.8632001876831055, 0, 0, 1.9611999988555908, 0, -1.1176999807357788, 0.18070000410079956, 2.490999937057495, 0.33570000529289246, 4.023399829864502, 2.4077999591827393, 0.6092000007629395, 3.2119998931884766, 3.5652999877929688, 0.6488999724388123, -1.0765999555587769, -0.8980000019073486, -1.7490999698638916, 2.515000104904175, 1.201799988746643, 3.34060001373291, 0.10450000315904617, -0.36160001158714294, 2.4611001014709473, 1.3308000564575195, 1.9733999967575073, 3.331700086593628, 0.1987999975681305, 1.3544000387191772, 2.963900089263916, -0.9958000183105469, 2.0364999771118164, 3.0871999263763428, -0.8634999990463257, 3.4400999546051025, 3.286400079727173, 2.003499984741211, 2.0290000438690186, -0.9589999914169312, 1.7826000452041626, -0.09950000047683716, -2.1447999477386475, 5.001200199127197, 2.679800033569336, 0.8001000285148621, 2.379300117492676, 3.3522000312805176, 1.2038999795913696, 2.917799949645996, 3.8831000328063965, -0.27549999952316284, 3.0069000720977783, 1.374400019645691, 2.4577999114990234, 1.343000054359436, 2.934299945831299, 3.68969988822937, -1.7904000282287598, 1.7335000038146973, 2.5013999938964844, -1.0089999437332153, 3.9433000087738037, 2.402400016784668, -1.5679999589920044, 3.723099946975708, 3.9702999591827393, 2.5768001079559326, -0.7982000112533569, -0.8501999974250793, 3.1064000129699707, 1.4888999462127686, 4.121099948883057, 3.7844998836517334, 1.2664999961853027, -0.14000000059604645, 2.6874001026153564, 1.2410999536514282, -0.9937000274658203 ]

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

143.9296

null

PW91D

kJ/mol

null

98.478808

kJ/mol

MOPAC_1715/PM7_reference

Cd[N(SiMe3)2]2

1,715

0

1

C[Si](N([Si](C)(C)C)[Cd]N([Si](C)(C)C)[Si](C)(C)C)(C)C

3.1.0

C[Si](C)(C)N([Cd]N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C

2024.03.5

C[Si](C)(C)N([Si](C)(C)C)[Cd]N([Si](C)(C)C)[Si](C)(C)C

20240905

[ "PM7" ]

Cd[N(SiMe3)2]2 H=-187.0 HR=NIST

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

[ 7, 48, 7, 14, 14, 14, 14, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8490999937057495, 0, 0, 3.6979000568389893, -0.07020000368356705, 0.0142000000923872, 4.69950008392334, 1.3174999952316284, -0.6394000053405762, 4.577199935913086, -1.532099962234497, 0.6840000152587891, -0.9463000297546387, -0.8138999938964844, -1.3423999547958374, -0.9437000155448914, 0.9359999895095825, 1.2619999647140503, -2.2181999683380127, 0.29809999465942383, -2.1700000762939453, 0.24539999663829803, -1.372499942779541, -2.693700075149536, -1.832200050354004, -2.3538999557495117, -0.7231000065803528, -2.4184000492095947, -0.0012000000569969416, 1.9570000171661377, -1.5563000440597534, 2.586899995803833, 0.5968000292778015, 0.19349999725818634, 1.3112000226974487, 2.7191998958587646, 5.603799819946289, -2.4254000186920166, -0.6150000095367432, 5.703499794006348, -1.1190999746322632, 2.1328999996185303, 3.309000015258789, -2.776099920272827, 1.3199000358581543, 5.816199779510498, 0.8147000074386597, -2.067199945449829, 5.768499851226807, 2.132999897003174, 0.6764000058174133, 3.543600082397461, 2.6547000408172607, -1.3006000518798828, -2.586699962615967, -0.1500999927520752, -3.1085000038146973, -1.7781000137329102, 1.2797000408172607, -2.4210000038146973, -3.098299980163574, 0.474700003862381, -1.529099941253662, 0.7842000126838684, -0.5157999992370605, -3.1382999420166016, 0.9976000189781189, -2.086400032043457, -2.308500051498413, -0.298799991607666, -1.8796000480651855, -3.5085999965667725, -1.132599949836731, -2.998199939727783, -0.16130000352859497, -2.2446999549865723, -2.947200059890747, -1.5556000471115112, -2.668600082397461, -2.104300022125244, -0.049400001764297485, -2.765199899673462, 0.4535999894142151, 2.901099920272827, -2.151400089263916, -1.0508999824523926, 2.1751999855041504, -3.276900053024292, -0.005100000184029341, 1.2647000551223755, -0.7422999739646912, 3.1138999462127686, 0.0681999996304512, -1.916100025177002, 3.2453999519348145, 1.4042999744415283, -2.386399984359741, 2.4553000926971436, -0.11720000207424164, 1.070099949836731, 1.9146000146865845, 2.416800022125244, 0.5654000043869019, 0.37929999828338623, 3.1830999851226807, -0.3411000072956085, 1.88100004196167, 3.498199939727783, 5.010499954223633, -2.585900068283081, -1.5327999591827393, 6.506499767303467, -1.857800006866455, -0.8949000239372253, 5.9380998611450195, -3.4121999740600586, -0.2533000111579895, 6.6184000968933105, -0.5935999751091003, 1.8133000135421753, 6.021699905395508, -2.0315001010894775, 2.664900064468384, 5.179200172424316, -0.47209998965263367, 2.8587000370025635, 3.8108999729156494, -3.6695001125335693, 1.729099988937378, 2.6328001022338867, -3.118799924850464, 0.5145000219345093, 2.6874001026153564, -2.3480000495910645, 2.1282999515533447, 6.2083001136779785, 1.6979999542236328, -2.5989999771118164, 5.258600234985352, 0.20239999890327454, -2.7981998920440674, 6.685299873352051, 0.226500004529953, -1.729200005531311, 5.169400215148926, 2.3561999797821045, 1.5771000385284424, 6.197500228881836, 3.081899881362915, 0.3131999969482422, 6.610499858856201, 1.4917000532150269, 0.9850000143051147, 4.121799945831299, 3.5064001083374023, -1.698199987411499, 2.8796000480651855, 3.049799919128418, -0.5094000101089478, 2.9091999530792236, 2.2753000259399414, -2.1229000091552734 ]

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

-782.408

null

NIST

kJ/mol

null

-781.491704

kJ/mol

MOPAC_1716/PM7_reference

Cesium bromide, anion

1,716

-1

2

[Cs-]Br

3.1.0

Br[Cs]

2024.03.5

Br[Cs]

20240905

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

Cesium bromide, anion H=-62.5 HR=NIST

[ 1, 2 ]

[ 55, 35 ]

[ "Cs", "Br" ]

[ 0, 0, 0, 3.3136000633239746, 0, 0 ]

[ 1, 2, 1 ]

-261.5

null

NIST

kJ/mol

null

-91.997792

kJ/mol

MOPAC_1717/PM7_reference

Cesium bromide

1,717

0

1

Br[Cs]

3.1.0

Br[Cs]

2024.03.5

Br[Cs]

20240905

[ "GEO-OK", "PM7" ]

Cesium bromide H=-50 HR=WEPS1982 D=10.82 DR=NIST I=8.0 IR=LLNBS82

[ 1, 2 ]

[ 55, 35 ]

[ "Cs", "Br" ]

[ 0, 0, 0, 3.174499988555908, 0, 0 ]

[ 1, 2, 1 ]

-209.2

null

WEPS1982

kJ/mol

8

null

LLNBS82

eV

null

10.82

NIST

D

-226.33348

kJ/mol

MOPAC_1718/PM7_reference

Cesium chloride, anion

1,718

-1

2

[Cl].[Cs-]

3.1.0

[Cl-].[CsH]

2024.03.5

[Cl].[Cs]

20240905

[ "SHIFT=5", "GEO-OK", "CHARGE=-1", "FIELD=(0,0.05,0)", "PM7" ]

Cesium chloride, anion H=-67.9 HR=NIST

[ 1, 2 ]

[ 55, 17 ]

[ "Cs", "Cl" ]

[ 0, 0, 0, 4.678500175476074, 0, 0 ]

[]

-284.0936

null

NIST

kJ/mol

null

-172.815936

kJ/mol

MOPAC_1719/PM7_reference

Cesium chloride

1,719

0

1

Cl[Cs]

3.1.0

Cl[Cs]

2024.03.5

Cl[Cs]

20240905

[ "PM7" ]

Cesium chloride H=-57.4 HR=JANAF86 D=10.36 DR=NIST I=7.84 IR=LLNBS82

[ 1, 2 ]

[ 55, 17 ]

[ "Cs", "Cl" ]

[ 0, 0, 0, 2.905100107192993, 0, 0 ]

[ 1, 2, 1 ]

-240.1616

null

JANAF86

kJ/mol

7.84

null

LLNBS82

eV

null

10.36

NIST

D

-212.342184

kJ/mol

MOPAC_1720/PM7_reference

Cesium fluoride

1,720

0

1

F[Cs]

3.1.0

F[Cs]

2024.03.5

F[Cs]

20240905

[ "PM7" ]

Cesium fluoride H=-85.2 HR=JANAF86 D=7.85 DR=NIST I=9.7 IR=LLNBS82

[ 1, 2 ]

[ 9, 55 ]

[ "F", "Cs" ]

[ 0, 0, 0, 2.174499988555908, 0, 0 ]

[ 1, 2, 1 ]

-356.4768

null

JANAF86

kJ/mol

9.7

null

LLNBS82

eV

null

7.85

NIST

D

-337.619512

kJ/mol

MOPAC_1721/PM7_reference

Cesium hydroxide dimer

1,721

0

1

O[Cs].O[Cs]

3.1.0

O[Cs].O[Cs]

2024.03.5

O[Cs].O[Cs]

20240905

[ "PM7" ]

Cesium hydroxide dimer H=-164.4 HR=NIST

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

[ 55, 8, 1, 55, 8, 1 ]

[ "Cs", "O", "H", "Cs", "O", "H" ]

[ 0, 0, 0, 2.6524999141693115, 0, 0, 3.232100009918213, 0.6632000207901001, 0, 3.0478999614715576, -2.630500078201294, -0.0017000000225380063, 0.3882000148296356, -2.626300096511841, -0.002199999988079071, -0.18440000712871552, -3.2953999042510986, -0.0031999999191612005 ]

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

-687.8496

null

NIST

kJ/mol

null

-601.383056

kJ/mol

MOPAC_1722/PM7_reference

Cesium hydroxide

1,722

0

1

O[Cs]

3.1.0

O[Cs]

2024.03.5

O[Cs]

20240905

[ "PM7" ]

Cesium hydroxide D=7.1 DR=WELLS84 H=-62. HR=JANAF86 S=60.90 CP=11.88

[ 1, 2, 3 ]

[ 55, 8, 1 ]

[ "Cs", "O", "H" ]

[ 0, 0, 0, 2.2788000106811523, 0, 0, 3.14739990234375, 0, 0.00019999999494757503 ]

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

-259.408

null

JANAF86

kJ/mol

null

254.8056

J/mol/K

49.70592

J/mol/K

7.1

WELLS84

D

-240.492136

kJ/mol

MOPAC_1723/PM7_reference

Cesium iodide, anion

1,723

-1

2

[I].[Cs-]

3.1.0

I.[CsH]

2024.03.5

[I].[Cs]

20240905

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

Cesium iodide, anion H=-50.8 HR=NIST

[ 1, 2 ]

[ 55, 53 ]

[ "Cs", "I" ]

[ 0, 0, 0, 4.786099910736084, 0, 0 ]

[]

-212.5472

null

NIST

kJ/mol

null

-169.652832

kJ/mol

MOPAC_1724/PM7_reference

Cesium iodide

1,724

0

1

I[Cs]

3.1.0

I[Cs]

2024.03.5

I[Cs]

20240905

[ "GEO-OK", "PM7" ]

Cesium iodide H=-36.3 HR=WEPS1982 D=11.69 DR=NIST I=7.2 IR=LLNBS82

[ 1, 2 ]

[ 55, 53 ]

[ "Cs", "I" ]

[ 0, 0, 0, 3.4017999172210693, 0, 0 ]

[ 1, 2, 1 ]

-151.8792

null

WEPS1982

kJ/mol

7.2

null

LLNBS82

eV

null

11.69

NIST

D

-170.347376

kJ/mol

MOPAC_1725/PM7_reference

Cesium nitrate

1,725

0

1

[Cs]ON(=O)=O

3.1.0

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

2024.03.5

N(=O)(=O)O[Cs]

20240905

[ "GEO-OK", "GNORM=0.5", "PM7" ]

Cesium nitrate H=-89.4 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 8, 7, 8, 55, 8 ]

[ "O", "N", "O", "Cs", "O" ]

[ 0, 0, 0, 1.2649999856948853, 0, 0, 1.9120999574661255, 0, 1.0276000499725342, -0.4717999994754791, 0, -2.7585999965667725, 1.8109999895095825, 0, -1.1410000324249268 ]

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

-374.0496

null

WEPS1982

kJ/mol

null

-304.227008

kJ/mol

MOPAC_1726/PM7_reference

Cesium oxide (Cs2O)

1,726

0

1

[Cs]O[Cs]

3.1.0

[Cs]O[Cs]

2024.03.5

O([Cs])[Cs]

20240905

[ "SYMMETRY", "PM7" ]

Cesium oxide (Cs2O) H=-22 HR=NIST

[ 1, 2, 3 ]

[ 55, 8, 55 ]

[ "Cs", "O", "Cs" ]

[ 0, 0, 0, 2.1928999423980713, 0, 0, 4.385900020599365, 0, 0.0035000001080334187 ]

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

-92.048

null

NIST

kJ/mol

null

-69.299592

kJ/mol

MOPAC_1727/PM7_reference

Cesium oxide (CsO)

1,727

0

2

[O][Cs]

3.1.0

[O-][Cs]

2024.03.5

[O][Cs]

20240905

[ "PM7" ]

Cesium oxide (CsO) H=15 HR=NIST

[ 1, 2 ]

[ 55, 8 ]

[ "Cs", "O" ]

[ 0, 0, 0, 2.373199939727783, 0, 0 ]

[ 1, 2, 1 ]

62.76

null

NIST

kJ/mol

null

65.617672

kJ/mol

MOPAC_1728/PM7_reference

Cesium sulfate, anion

1,728

-1

1

[O][S-](O[Cs])([O])[O]

3.1.0

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

2024.03.5

[O]S([O])([O])O[Cs]

20240905

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

Cesium sulfate, anion H=-237.0 HR=NIST

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

[ 16, 8, 8, 55, 8, 8 ]

[ "S", "O", "O", "Cs", "O", "O" ]

[ 0, 0, 0, 1.4904999732971191, 0, 0, -0.6021000146865845, 0, -1.3626999855041504, -1.707800030708313, -0.002099999925121665, 2.8873000144958496, -0.541700005531311, 1.194100022315979, 0.8468000292778015, -0.5412999987602234, -1.1944999694824219, 0.8465999960899353 ]

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

-991.608

null

NIST

kJ/mol

null

-916.132824

kJ/mol

MOPAC_1729/PM7_reference

Cesium sulfate

1,729

0

1

[Cs]OS(O[Cs])([O])[O]

3.1.0

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

2024.03.5

[O]S([O])(O[Cs])O[Cs]

20240905

[ "PM7" ]

Cesium sulfate H=-225.4 HR=PW91D

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

[ 16, 55, 8, 8, 55, 8, 8 ]

[ "S", "Cs", "O", "O", "Cs", "O", "O" ]

[ 0, 0, 0, 3.431999921798706, 0, 0, 0.9467999935150146, 0, -1.1919000148773193, 0.9473000168800354, 0.0003000000142492354, 1.19159996509552, -3.431999921798706, 0, 0.0003000000142492354, -0.9473999738693237, 1.191499948501587, -0.0003000000142492354, -0.9467999935150146, -1.1919000148773193, -0.00009999999747378752 ]

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

-943.0736

null

PW91D

kJ/mol

null

-970.558296

kJ/mol

MOPAC_1730/PM7_reference

Cesium tetrafluoroaluminate

1,730

0

1

F[Al](F)(F)F.[Cs]

3.1.0

F[AlH+](F)(F)F.[CsH]

2024.03.5

F[Al](F)(F)F.[Cs]

20240905

[ "PM7" ]

Cesium tetrafluoroaluminate I=13.12 IR=LLNBS82

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

[ 9, 13, 9, 9, 9, 55 ]

[ "F", "Al", "F", "F", "F", "Cs" ]

[ 0, 0, 0, 1.6510000228881836, 0, 0, 2.2764999866485596, 0, 1.5231000185012817, 2.328900098800659, -1.0801000595092773, -1.0273000001907349, 1.9774999618530273, 1.604099988937378, -0.5482000112533569, 1.3995000123977661, 4.207799911499023, -0.42739999294281006 ]

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

null

13.12

null

LLNBS82

eV

null

-1,872.582672

kJ/mol

MOPAC_1731/PM7_reference

Cesium, 2P(u) - 6s(0)6p(1)

1,731

0

2

[Cs]

3.1.0

[CsH]

2024.03.5

[Cs]

20240905

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

Cesium, 2P(u) - 6s(0)6p(1) HWT=10 HR=MOORE H=33.00 ROOT=1,2,P(U)

[ 1 ]

[ 55 ]

[ "Cs" ]

[ 0, 0, 0 ]

[]

138.072

null

MOORE

kJ/mol

null

78.2408

kJ/mol

MOPAC_1732/PM7_reference

Cesium, 2S(g) - 6s(1)6p(0)

1,732

0

2

[Cs]

3.1.0

[CsH]

2024.03.5

[Cs]

20240905

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

Cesium, 2S(g) - 6s(1)6p(0) HR=MOORE H=0.00 HWT=100 ROOT=1,2,S(G)

[ 1 ]

[ 55 ]

[ "Cs" ]

[ 0, 0, 0 ]

[]

0

null

MOORE

kJ/mol

null

78.2408

kJ/mol

MOPAC_1733/PM7_reference

Cesium, anion

1,733

-1

1

[Cs-]

3.1.0

[CsH]

2024.03.5

[Cs]

20240905

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

Cesium, anion H=5.9 HR=JANAF86

[ 1 ]

[ 55 ]

[ "Cs" ]

[ 0, 0, 0 ]

[]

24.6856

null

JANAF86

kJ/mol

null

55.170224

kJ/mol

MOPAC_1734/PM7_reference

Cesium, atom

1,734

0

2

[Cs]

3.1.0

[CsH]

2024.03.5

[Cs]

20240905

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

Cesium, atom H=18.7 HR=CRC

[ 1 ]

[ 55 ]

[ "Cs" ]

[ 0, 0, 0 ]

[]

78.2408

null

CRC

kJ/mol

null

78.2408

kJ/mol

MOPAC_1735/PM7_reference

Cesium, cation

1,735

1

[Cs+]

3.1.0

[CsH]

2024.03.5

[Cs]

20240905

[ "CHARGE=1", "PM7" ]

Cesium, cation HR=MOORE H=108.5

[ 1 ]

[ 55 ]

[ "Cs" ]

[ 0, 0, 0 ]

[]

453.964

null

MOORE

kJ/mol

null

463.825688

kJ/mol

MOPAC_1736/PM7_reference

Cesium, dimer, anion

1,736

-1

2

[Cs-][Cs]

3.1.0

[Cs][Cs]

2024.03.5

[Cs][Cs]

20240905

[ "OPEN(3,8)", "CHARGE=-1", "PM7" ]

Cesium, dimer, anion H=14.79 HR=NIST

[ 1, 2 ]

[ 55, 55 ]

[ "Cs", "Cs" ]

[ 0, 0, 0, 3.530400037765503, 0, 0 ]

[ 1, 2, 1 ]

61.88136

null

NIST

kJ/mol

null

59.408616

kJ/mol

MOPAC_1737/PM7_reference

Cesium, dimer

1,737

0

1

[Cs][Cs]

3.1.0

[Cs][Cs]

2024.03.5

[Cs][Cs]

20240905

[ "GEO-OK", "OPEN(2,8)", "NOANCI", "PM7" ]

Cesium, dimer H=25.7 HR=JANAF86 I=3.65,0.1 IR=LLNBS82 IWT=0.1

[ 1, 2 ]

[ 55, 55 ]

[ "Cs", "Cs" ]

[ 0, 0, 0, 3.647599935531616, 0, 0 ]

[ 1, 2, 1 ]

107.5288

null

JANAF86

kJ/mol

3.65

0.1

LLNBS82

eV

null

40.450912

kJ/mol

MOPAC_1738/PM7_reference

CF3CH2, cation

1,738

1

FC([CH2+])(F)F

3.1.0

[CH2-]C(F)(F)F

2024.03.5

[CH2]C(F)(F)F

20240905

[ "CHARGE=1", "PM7" ]

CF3CH2, cation H=114.0 HR=R1975

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

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

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

[ 0, 0, 0, 1.5370999574661255, 0, 0, 2.0434999465942383, 0, 1.225100040435791, 2.043800115585327, -1.0426000356674194, -0.6427000164985657, 1.9673999547958374, 1.1009999513626099, -0.6136000156402588, -0.5615000128746033, 0.4681999981403351, 0.833899974822998, -0.5612999796867371, -0.45010000467300415, -0.8439000248908997 ]

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

476.976

null

R1975

kJ/mol

null

475.1978

kJ/mol

MOPAC_1739/PM7_reference

CF3CH2.

1,739

0

2

[CH2]C(F)(F)F

3.1.0

[CH2-]C(F)(F)F

2024.03.5

[CH2]C(F)(F)F

20240905

[ "PM7" ]

CF3CH2. H=-123.6 HR=WR1974

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

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

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

[ 0, 0, 0, 1.4779000282287598, 0, 0, 2.0360000133514404, 0, 1.2125999927520752, 2.0369999408721924, -1.0434000492095947, -0.616599977016449, 2.0092999935150146, 1.0649000406265259, -0.6080999970436096, -0.5486999750137329, 0.4779999852180481, 0.7854999899864197, -0.5493999719619751, -0.46619999408721924, -0.7919999957084656 ]

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

-517.1424

null

WR1974

kJ/mol

null

-558.96148

kJ/mol

MOPAC_1740/PM7_reference

CH.C.CN

1,740

0

1

C#CC#N

3.1.0

C#CC#N

2024.03.5

C#CC#N

20240905

[ "PM7" ]

CH.C.CN DR=NLM1967 D=3.72 I=11.75 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 7, 6, 6, 6, 1 ]

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

[ 0, 0, 0, 1.1593999862670898, 0, 0, 2.5316998958587646, 0, 0, 3.7441999912261963, 0, 0, 4.778800010681152, 0, 0 ]

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

null

11.75

null

LLNBS82

eV

null

3.72

NLM1967

D

376.195992

kJ/mol

MOPAC_1741/PM7_reference

CH2-NH2, cation

1,741

1

N[CH2+]

3.1.0

[CH2-]N

2024.03.5

[CH2]N

20240905

[ "CHARGE=1", "PM7" ]

CH2-NH2, cation H=178 HR=FDRH1969

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

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

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

[ 0, 0, 0, 1.295799970626831, 0, 0, 1.858299970626831, 0, 0.8565999865531921, -0.5952000021934509, 0, 0.9348000288009644, -0.5950000286102295, 0, -0.9350000023841858, 1.8581000566482544, 0, -0.8567000031471252 ]

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

744.752

null

FDRH1969

kJ/mol

null

757.835368

kJ/mol

MOPAC_1742/PM7_reference

CH2-NH2, radical

1,742

0

2

[CH2]N

3.1.0

[CH2-]N

2024.03.5

[CH2]N

20240905

[ "PM7" ]

CH2-NH2, radical H=0 HR=REF

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

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

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

[ 0, 0, 0, 1.3559999465942383, 0, 0, 1.8690999746322632, 0, 0.847100019454956, -0.5490999817848206, -0.00009999999747378752, 0.9157999753952026, -0.5490000247955322, 0.00009999999747378752, -0.9158999919891357, 1.86899995803833, 0.00019999999494757503, -0.847100019454956 ]

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

0

null

REF

kJ/mol

null

68.99416

kJ/mol

MOPAC_1743/PM7_reference

CH2=C=C=CH2

1,743

0

1

[CH2]C#C[CH2]

3.1.0

[CH2-]C#C[CH2-]

2024.03.5

[CH2]C#C[CH2]

20240905

[ "PM7" ]

CH2=C=C=CH2 I=9.1 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.0831999778747559, 0, 0, 1.7963000535964966, 0, 1.0937000513076782, 2.4921000003814697, 0, 2.1610000133514404, 3.2049999237060547, 0, 3.2546000480651855, 2.7720000743865967, 0, 4.247200012207031, 1.516800045967102, 0, -0.9921000003814697, 4.288000106811523, 0, 3.259000062942505 ]

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

null

9.1

null

LLNBS82

eV

null

318.038392

kJ/mol

MOPAC_1744/PM7_reference

CH2=P-F

1,744

0

1

[CH2][P]F

3.1.0

[CH2-][P-]F

2024.03.5

[CH2][P]F

20240905

[ "PM7" ]

CH2=P-F D=1.355 DR=OWSW1989

[ 1, 2, 3, 4, 5 ]

[ 9, 15, 6, 1, 1 ]

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

[ 0, 0, 0, 1.5881999731063843, 0, 0, 2.0427000522613525, 0, 1.5650999546051025, 1.402999997138977, 0, 2.4667999744415283, 3.109299898147583, 0, 1.8788000345230103 ]

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

null

1.355

OWSW1989

D

-179.547992

kJ/mol

MOPAC_1745/PM7_reference

CH2F.CF2, cation

1,745

1

F[CH2+][C](F)F

3.1.0

FC[C-](F)F

2024.03.5

C([C](F)F)F

20240905

[ "CHARGE=1", "PM7" ]

CH2F.CF2, cation H=81 HR=R1975

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

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

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

[ 0, 0, 0, 1.4703999757766724, 0, 0, 2.206199884414673, 0, 1.045199990272522, 2.1933000087738037, 0.00019999999494757503, -1.0580999851226807, -0.4309999942779541, 0.9007999897003174, -0.5702999830245972, -0.43130001425743103, -0.8991000056266785, -0.572700023651123, -0.44369998574256897, -0.001500000013038516, 1.273900032043457 ]

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

338.904

null

R1975

kJ/mol

null

376.919824

kJ/mol

MOPAC_1746/PM7_reference

CH2OH, cation

1,746

1

[CH2][OH+]

3.1.0

[CH2-]O

2024.03.5

[CH2]O

20240905

[ "CHARGE=1", "PM7" ]

CH2OH, cation HR=HHKS1986 H=168

[ 1, 2, 3, 4, 5 ]

[ 8, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.26419997215271, 0, 0, 1.8809000253677368, 0, 0.910099983215332, 1.6842999458312988, 0, -1.0290000438690186, -0.4893999993801117, 0, 0.9205999970436096 ]

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

702.912

null

HHKS1986

kJ/mol

null

701.727928

kJ/mol

MOPAC_1747/PM7_reference

CH2OH, radical

1,747

0

2

[CH2]O

3.1.0

[CH2-]O

2024.03.5

[CH2]O

20240905

[ "PM7" ]

CH2OH, radical HR=REF H=0

[ 1, 2, 3, 4, 5 ]

[ 8, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 1.332200050354004, 0, 0, 1.8986999988555908, 0, 0.8930000066757202, 1.7376999855041504, 0, -0.9829999804496765, -0.3652999997138977, 0, 0.9211000204086304 ]

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

0

null

REF

kJ/mol

null

-89.152672

kJ/mol

MOPAC_1748/PM7_reference

CH3-NH.

1,748

0

2

C[NH]

3.1.0

C[NH-]

2024.03.5

C[NH]

20240905

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

CH3-NH. H=37 HR=FDRH1969

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

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

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

[ 0, 0, 0, 1.4313000440597534, 0, 0, 1.9318000078201294, 0, 0.9800999760627747, 1.777899980545044, 0.8876000046730042, -0.5685999989509583, 1.777899980545044, -0.8876000046730042, -0.5685999989509583, -0.4090000092983246, 0, 0.9129999876022339 ]

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

154.808

null

FDRH1969

kJ/mol

null

147.155464

kJ/mol

MOPAC_1749/PM7_reference

CH3-S-SiH3

1,749

0

1

C[S].[SiH2]

3.1.0

C[S-].[H-].[SiH2-2]

2024.03.5

[H].C[S].[SiH2]

20240905

[ "PM7" ]

CH3-S-SiH3 D=1.38 DR=NSH1987

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

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

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

[ 0, 0, 0, 1.842900037765503, 0, 0, 2.55679988861084, 0, 1.8759000301361084, 3.329900026321411, -1.537600040435791, 2.486299991607666, -0.33219999074935913, 0.741100013256073, -0.7387999892234802, 2.9193999767303467, 1.0469000339508057, 2.8041999340057373, 2.580199956893921, -1.5598000288009644, 2.812000036239624, -0.4700999855995178, 0.25540000200271606, 0.9531999826431274, -0.3659000098705292, -0.9832000136375427, -0.31529998779296875 ]

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

null

1.38

NSH1987

D

-66.228536

kJ/mol

MOPAC_1750/PM7_reference

CH3CF2, cation

1,750

1

F[C]([CH3+])F

3.1.0

C[C-](F)F

2024.03.5

C[C](F)F

20240905

[ "CHARGE=1", "PM7" ]

CH3CF2, cation H=107 HR=R1975

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

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

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

[ 0, 0, 0, 1.4270999431610107, 0, 0, 2.1675000190734863, 0, 1.0490000247955322, 2.1738998889923096, -0.00039999998989515007, -1.0432000160217285, -0.4666999876499176, 0.8604999780654907, 0.572700023651123, -0.4894999861717224, 0.016100000590085983, -1.0109000205993652, -0.46560001373291016, -0.8817999958992004, 0.541100025177002 ]

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

447.688

null

R1975

kJ/mol

null

479.310672

kJ/mol

MOPAC_1751/PM7_reference

CH3CHF, cation

1,751

1

F[CH][CH3+]

3.1.0

C[CH-]F

2024.03.5

C[CH]F

20240905

[ "CHARGE=1", "PM7" ]

CH3CHF, cation H=166 HR=R1975

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

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

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

[ 0, 0, 0, 1.4222999811172485, 0, 0, 2.0387001037597656, 0, 1.1298999786376953, 2.0836000442504883, 0.00009999999747378752, -0.9104999899864197, -0.5217000246047974, -0.005499999970197678, 0.9916999936103821, -0.4609000086784363, 0.8646000027656555, -0.5699999928474426, -0.46140000224113464, -0.8564000129699707, -0.58160001039505 ]

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

694.544

null

R1975

kJ/mol

null

692.359952

kJ/mol

MOPAC_1752/PM7_reference

CH3ClH(+)

1,752

1

Cl.[CH3+]

3.1.0

Cl.[CH3-]

2024.03.5

[CH3].Cl

20240905

[ "CHARGE=1", "PM7" ]

CH3ClH(+) H=189 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.1007000207901, 0, 0, -0.37369999289512634, 0, -1.0406999588012695, -0.4083999991416931, 0.8655999898910522, 0.542900025844574, -0.6078000068664551, -1.5362000465393066, 0.7531999945640564, -0.09920000284910202, -1.3875000476837158, 1.9387999773025513 ]

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

790.776

null

WHSMC03

kJ/mol

null

801.796656

kJ/mol

MOPAC_1753/PM7_reference

CH3NH, anion

1,753

-1

1

[NH-]C

3.1.0

C[NH-]

2024.03.5

C[NH]

20240905

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

CH3NH, anion H=30.5 HR=BM1979

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

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

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

[ 0, 0, 0, 1.4485000371932983, 0, 0, 1.9091999530792236, 0, 1.0084999799728394, 1.8420000076293945, 0.8885999917984009, -0.527899980545044, 1.8420000076293945, -0.8885999917984009, -0.527899980545044, -0.335099995136261, 0.7850000262260437, 0.5134999752044678 ]

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

127.612

null

BM1979

kJ/mol

null

131.067984

kJ/mol

MOPAC_1754/PM7_reference

CH3SCH2SH

1,754

0

1

CSCS

3.1.0

CSCS

2024.03.5

CSCS

20240905

[ "PM7" ]

CH3SCH2SH H=0.1 HR=GZ1989

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

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

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

[ -0.04919999837875366, -0.06109999865293503, 0.007499999832361937, 1.767199993133545, -0.03689999878406525, 0.04830000177025795, 2.1881000995635986, 1.7365000247955322, -0.003700000001117587, 1.812600016593933, 2.674499988555908, 1.5197999477386475, 2.4453999996185303, 1.9263999462127686, 2.4344000816345215, 3.2681000232696533, 1.7977999448776245, -0.2395000010728836, 1.6593999862670898, 2.2472000122070312, -0.830299973487854, -0.4961000084877014, 0.5353999733924866, 0.8118000030517578, -0.44760000705718994, 0.2946999967098236, -0.9476000070571899, -0.3718000054359436, -1.1017999649047852, 0.1446000039577484 ]

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

0.4184

null

GZ1989

kJ/mol

null

-3.050136

kJ/mol

MOPAC_1755/PM7_reference

CH3SCl

1,755

0

1

CSCl

3.1.0

CSCl

2024.03.5

CSCl

20240905

[ "PM7" ]

CH3SCl H=-10.1 HR=PW91D

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

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

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

[ 0, 0, 0, 1.8025000095367432, 0, 0, 2.1816000938415527, 0, 2.0051000118255615, -0.4246000051498413, -0.8948000073432922, 0.4758000075817108, -0.4244999885559082, 0.8791999816894531, 0.5041999816894531, -0.3531999886035919, 0.016899999231100082, -1.042099952697754 ]

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

-42.2584

null

PW91D

kJ/mol

null

-31.19172

kJ/mol

MOPAC_1756/PM7_reference

CH3SSH

1,756

0

1

CSS

3.1.0

CSS

2024.03.5

CSS

20240905

[ "SYMMETRY", "PM7" ]

CH3SSH H=-0.9 HR=GZ1989

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

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

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

[ 0, 0, 0, 1.8145999908447266, 0, 0, 2.2383999824523926, 1.0089999437332153, 0, 2.2344000339508057, -0.5491999983787537, 0.8528000116348267, 2.14520001411438, -0.5045999884605408, -0.9172000288963318, -0.6486999988555908, 0.7868000268936157, 1.7231999635696411, -0.7116000056266785, 2.112499952316284, 1.5353000164031982 ]

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

-3.7656

null

GZ1989

kJ/mol

null

-9.694328

kJ/mol

MOPAC_1757/PM7_reference

CHCl2(+)

1,757

1

Cl[CH+]Cl

3.1.0

Cl[CH-]Cl

2024.03.5

[CH](Cl)Cl

20240905

[ "CHARGE=1", "PM7" ]

CHCl2(+) H=212 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 6, 17, 1, 17 ]

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

[ 0, 0, 0, 1.606600046157837, 0, 0, -0.536899983882904, 0, -0.9787999987602234, -0.871399998664856, 0, 1.3507000207901 ]

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

887.008

null

WHSMC03

kJ/mol

null

928.747584

kJ/mol

MOPAC_1758/PM7_reference

Chloride, anion

1,758

-1

1

[Cl-]

3.1.0

[Cl-]

2024.03.5

[Cl]

20240905

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

Chloride, anion H=-55.9 HR=JANAF86

[ 1 ]

[ 17 ]

[ "Cl" ]

[ 0, 0, 0 ]

[]

-233.8856

null

JANAF86

kJ/mol

null

-250.47516

kJ/mol

MOPAC_1759/PM7_reference

Chlorine dioxide

1,759

0

2

[O]Cl.[O]

3.1.0

[O-2].[O-]Cl

2024.03.5

[O].[O]Cl

20240905

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

Chlorine dioxide H=25. HR=JANAF86

[ 1, 2, 3 ]

[ 8, 17, 8 ]

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

[ 0, 0, 0, 1.4947999715805054, 0, 0, 1.9930000305175781, 0, 1.4093999862670898 ]

[ 2, 3, 1 ]

104.6

null

JANAF86

kJ/mol

null

174.435144

kJ/mol

MOPAC_1760/PM7_reference

Chlorine fluoride

1,760

0

1

FCl

3.1.0

FCl

2024.03.5

FCl

20240905

[ "PM7", "pulay" ]

Chlorine fluoride I=12.02 HR=JANAF86 DR=CRC IR=A1971 D=0.88 H=-12.1 S=52.08 CP=7.67

[ 1, 2 ]

[ 9, 17 ]

[ "F", "Cl" ]

[ 0, 0, 0, 1.6017999649047852, 0, 0 ]

[ 1, 2, 1 ]

-50.6264

null

JANAF86

kJ/mol

12.02

null

A1971

eV

217.90272

J/mol/K

32.09128

J/mol/K

0.88

CRC

D

-84.215552

kJ/mol

MOPAC_1761/PM7_reference

Chlorine heptoxide

1,761

0

1

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

3.1.0

[O-2].[O-2].[O-2].[O-2].[O-2].[O-]Cl.[O-]Cl

2024.03.5

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

20240905

[ "PM7" ]

Chlorine heptoxide H=65 HR=WEPS1982

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

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

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

[ 0, 0, 0, 1.6330000162124634, 0, 0, -1.6330000162124634, 0, -0.0008999999845400453, -1.940999984741211, -1.2115999460220337, -0.6851999759674072, -1.9412000179290771, 1.1984000205993652, -0.7081000208854675, -1.942199945449829, 0.012799999676644802, 1.3903000354766846, 1.9414000511169434, -1.211400032043457, -0.684499979019165, 1.9416999816894531, 1.1985000371932983, -0.7067999839782715, 1.9413000345230103, 0.012600000016391277, 1.3913999795913696 ]

[ 2, 9, 1, 3, 6, 1 ]

271.96

null

WEPS1982

kJ/mol

null

253.449984

kJ/mol

MOPAC_1762/PM7_reference

Chlorine monoxide

1,762

0

1

ClOCl

3.1.0

ClOCl

2024.03.5

O(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Chlorine monoxide H=21. HR=NIST

[ 1, 2, 3 ]

[ 17, 8, 17 ]

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

[ 0, 0, 0, 1.6705000400543213, 0, 0, 2.307499885559082, 0, 1.5442999601364136 ]

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

87.864

null

NIST

kJ/mol

null

20.468128

kJ/mol

MOPAC_1763/PM7_reference

Chlorine oxide

1,763

0

2

[O]Cl

3.1.0

[O-]Cl

2024.03.5

[O]Cl

20240905

[ "OPEN(3,2)", "PM7" ]

Chlorine oxide D=1.239 DR=MCC1974 H=24.19 HR=NIST

[ 1, 2 ]

[ 17, 8 ]

[ "Cl", "O" ]

[ 0, 0, 0, 1.552299976348877, 0, 0 ]

[ 1, 2, 1 ]

101.21096

null

NIST

kJ/mol

null

1.239

MCC1974

D

103.269488

kJ/mol

MOPAC_1764/PM7_reference

Chlorine pentafluoride

1,764

0

1

FCl.[F].[F].[F].[F]

3.1.0

FCl.[F-].[F-].[F-].[F-]

2024.03.5

[F].[F].[F].[F].FCl

20240905

[ "PM7" ]

Chlorine pentafluoride H=-54 HR=JANAF86 SCALE

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

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

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

[ 0, 0, 0, 1.6004999876022339, 0, 0, 1.5355000495910645, 0, 1.6481000185012817, 1.5354000329971313, -1.6481000185012817, 0.0005000000237487257, 1.5353000164031982, -0.0005000000237487257, -1.6481000185012817, 1.5355000495910645, 1.6481000185012817, -0.000699999975040555 ]

[ 1, 2, 1 ]

-225.936

null

JANAF86

kJ/mol

null

-248.50868

kJ/mol

MOPAC_1765/PM7_reference

Chlorine trifluoride

1,765

0

1

FCl.[F].[F]

3.1.0

FCl.[F-].[F-]

2024.03.5

[F].[F].FCl

20240905

[ "PM7" ]

Chlorine trifluoride HR=JANAF86 H=-38.0 S=67.3 CP=15.27

[ 1, 2, 3, 4 ]

[ 17, 9, 9, 9 ]

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

[ 0, 0, 0, 1.6087000370025635, 0, 0, 0.12630000710487366, 0, -1.680400013923645, 0.12620000541210175, 0, 1.680400013923645 ]

[ 1, 2, 1 ]

-158.992

null

JANAF86

kJ/mol

null

281.5832

J/mol/K

63.88968

J/mol/K

null

-130.323232

kJ/mol

MOPAC_1766/PM7_reference

Chlorine, atom

1,766

0

2

[Cl]

3.1.0

[Cl-]

2024.03.5

[Cl]

20240905

[ "SCFCRT=1.D-3", "PM7" ]

Chlorine, atom H=28.99 HR=CRC

[ 1 ]

[ 17 ]

[ "Cl" ]

[ 0, 0, 0 ]

[]

121.29416

null

CRC

kJ/mol

null

120.461544

kJ/mol

MOPAC_1767/PM7_reference

Chlorine, cation 3P(u)

1,767

1

[Cl+]

3.1.0

[Cl-]

2024.03.5

[Cl]

20240905

[ "CHARGE=1", "OPEN(6,4)", "MECI", "PM7" ]

Chlorine, cation 3P(u) H=268 ROOT=1,3,P(U) HR=NIST

[ 1 ]

[ 17 ]

[ "Cl" ]

[ 0, 0, 0 ]

[]

1,121.312

null

NIST

kJ/mol

null

1,137.541736

kJ/mol

MOPAC_1768/PM7_reference

Chlorine, cation

1,768

1

[Cl+]

3.1.0

[Cl-]

2024.03.5

[Cl]

20240905

[ "CHARGE=1", "OPEN(4,3)", "PM7" ]

Chlorine, cation HR=NIST H=328.78 HWT=0.5

[ 1 ]

[ 17 ]

[ "Cl" ]

[ 0, 0, 0 ]

[]

1,375.61552

null

NIST

kJ/mol

null

1,241.16268

kJ/mol

MOPAC_1769/PM7_reference

Chlorine

1,769

0

1

ClCl

3.1.0

ClCl

2024.03.5

ClCl

20240905

[ "PM7" ]

Chlorine H=0 HR=ELEMENT S=53.32 CP=8.10

[ 1, 2 ]

[ 17, 17 ]

[ "Cl", "Cl" ]

[ 0, 0, 0, 1.9812999963760376, 0, 0 ]

[ 1, 2, 1 ]

0

null

ELEMENT

kJ/mol

null

223.09088

J/mol/K

33.8904

J/mol/K

null

20.643856

kJ/mol

MOPAC_1770/PM7_reference

Chloroacetic acid

1,770

0

1

OC(=O)CCl

3.1.0

O=C(O)CCl

2024.03.5

C(C(=O)O)Cl

20240905

[ "PM7" ]

Chloroacetic acid H=-104 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.4958000183105469, 0, 0, -0.5882999897003174, 0, -1.656499981880188, 2.273200035095215, -0.0007999999797903001, -0.9114999771118164, 1.9212000370025635, 0.0012000000569969416, 1.292799949645996, -0.4075999855995178, -0.8956999778747559, 0.5112000107765198, -0.40610000491142273, 0.8963000178337097, 0.511900007724762, 2.9066998958587646, 0.0012000000569969416, 1.3878999948501587 ]

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

-435.136

null

WHSMC03

kJ/mol

null

-428.50436

kJ/mol

MOPAC_1771/PM7_reference

Chloroacetylene

1,771

0

1

ClC#C

3.1.0

C#CCl

2024.03.5

C#CCl

20240905

[ "PM7" ]

Chloroacetylene H=51.1 HR=JANAF86 D=0.44 DR=S1978 S=57.84 CP=12.98

[ 1, 2, 3, 4 ]

[ 1, 6, 6, 17 ]

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

[ 0, 0, 0, 1.030500054359436, 0, 0, 2.239500045776367, 0, 0, 3.8369998931884766, 0, 0 ]

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

213.8024

null

JANAF86

kJ/mol

null

242.00256

J/mol/K

54.30832

J/mol/K

0.44

S1978

D

238.282984

kJ/mol

MOPAC_1772/PM7_reference

Chlorobenzene

1,772

0

1

Clc1ccccc1

3.1.0

Clc1ccccc1

2024.03.5

C1=CC=C(C=C1)Cl

20240905

[ "PM7" ]

Chlorobenzene H=13.01 HR=NIST

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

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

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

[ 0, 0, 0, 1.3944000005722046, 0, 0, 2.096299886703491, 0, 1.205399990081787, 1.4111000299453735, 0.00019999999494757503, 2.4203999042510986, 0.01679999940097332, 0.000699999975040555, 2.4395999908447266, -0.6552000045776367, 0.0006000000284984708, 1.2244000434875488, -2.3677000999450684, 0.0017999999690800905, 1.2359000444412231, -0.554099977016449, -0.00009999999747378752, -0.9377999901771545, 1.9349000453948975, -0.00009999999747378752, -0.9458000063896179, 3.18530011177063, -0.00019999999494757503, 1.198199987411499, 1.9651999473571777, -0.00009999999747378752, 3.358299970626831, -0.5245000123977661, 0.0012000000569969416, 3.384999990463257 ]

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

54.43384

null

NIST

kJ/mol

null

54.68488

kJ/mol

MOPAC_1773/PM7_reference

Chlorodifluorborane

1,773

0

1

FB(Cl)F

3.1.0

FB(F)Cl

2024.03.5

B(F)(F)Cl

20240905

[ "SYMMETRY", "PM7" ]

Chlorodifluorborane H=-211.6 HR=NIST

[ 1, 2, 3, 4 ]

[ 5, 17, 9, 9 ]

[ "B", "Cl", "F", "F" ]

[ 0, 0, 0, 1.7167999744415283, 0, 0, -0.6840999722480774, 0, -1.1150000095367432, -0.6840999722480774, 0, 1.1150000095367432 ]

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

-885.3344

null

NIST

kJ/mol

null

-891.995328

kJ/mol

MOPAC_1774/PM7_reference

Chlorodimethylsilane

1,774

0

1

C[SiH](Cl)C

3.1.0

C[SiH](C)Cl

2024.03.5

C[SiH](C)Cl

20240905

[ "SYMMETRY", "PM7" ]

Chlorodimethylsilane H=-69.9 HR=P&R1977

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

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

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

[ 0, 0, 0, 2.0369999408721924, 0, 0, 2.6221001148223877, 1.7537000179290771, 0, 2.6221001148223877, -0.9071000218391418, 1.5009000301361084, 2.5153000354766846, -0.677299976348877, -1.2008999586105347, 2.2581000328063965, 2.3155999183654785, -0.8830000162124634, 2.260200023651123, 2.2976999282836914, 0.8949999809265137, 3.7269999980926514, 1.837399959564209, -0.003000000026077032, 2.257499933242798, -1.9531999826431274, 1.5260000228881836, 3.7269999980926514, -0.9535999894142151, 1.5708999633789062, 2.2606000900268555, -0.42149999737739563, 2.428999900817871 ]

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

-292.4616

null

P&R1977

kJ/mol

null

-269.311528

kJ/mol

MOPAC_1775/PM7_reference

Chloroethane

1,775

0

1

CCCl

3.1.0

CCCl

2024.03.5

CCCl

20240905

[ "PM7" ]

Chloroethane HR=WEPS1982 H=-26.8 S=65.97 CP=15.01

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

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

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

[ 0, 0, 0, 1.5096999406814575, 0, 0, 1.9246000051498413, 0, 1.0187000036239624, 1.9240000247955322, -0.881600022315979, -0.5113000273704529, 1.9085999727249146, 0.8863000273704529, -0.5123000144958496, -0.430400013923645, 0.8569999933242798, 0.5422999858856201, -0.430400013923645, -0.04690000042319298, -1.013100028038025, -0.5776000022888184, -1.462499976158142, 0.8497999906539917 ]

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

-112.1312

null

WEPS1982

kJ/mol

null

276.01848

J/mol/K

62.80184

J/mol/K

null

-106.809152

kJ/mol

MOPAC_1776/PM7_reference

Chloroethylene

1,776

0

1

ClC=C

3.1.0

C=CCl

2024.03.5

C=CCl

20240905

[ "PM7" ]

Chloroethylene H=8.6 HR=JANAF86

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

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

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

[ 0, 0, 0, 1.3244999647140503, 0, 0, 1.993899941444397, 0, 0.8492000102996826, -0.5916000008583069, 0, 0.9065999984741211, -0.6159999966621399, 0, -0.8899999856948853, 2.1793999671936035, 0, -1.4936000108718872 ]

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

35.9824

null

JANAF86

kJ/mol

null

22.058048

kJ/mol

MOPAC_1777/PM7_reference

Chloroform

1,777

0

1

ClC(Cl)Cl

3.1.0

ClC(Cl)Cl

2024.03.5

C(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Chloroform H=-24.66 HR=JANAF I=11.48 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 17, 17, 17 ]

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

[ 0, 0, 0, 1.107300043106079, 0, 0, 1.6991000175476074, 0, 1.65339994430542, 1.6991000175476074, -1.4319000244140625, -0.82669997215271, 1.6991000175476074, 1.4319000244140625, -0.82669997215271 ]

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

-103.17744

null

JANAF

kJ/mol

11.48

null

LLNBS82

eV

null

-83.328544

kJ/mol

MOPAC_1778/PM7_reference

Chlorogermane

1,778

0

1

Cl[GeH3]

3.1.0

Cl[GeH3]

2024.03.5

Cl[GeH3]

20240905

[ "PULAY", "PM7" ]

Chlorogermane D=2.1 DR=HH1979

[ 1, 2, 3, 4, 5 ]

[ 17, 32, 1, 1, 1 ]

[ "Cl", "Ge", "H", "H", "H" ]

[ 0, 0, 0, 2.194999933242798, 0, 0, 2.5676000118255615, 0, 1.4549000263214111, 2.5697999000549316, 1.2608000040054321, -0.7249000072479248, 2.570199966430664, -1.260200023651123, -0.7257999777793884 ]

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

null

2.1

HH1979

D

-36.007504

kJ/mol

MOPAC_1779/PM7_reference

Chloromethylene

1,779

0

1

[CH]Cl

3.1.0

[CH-2]Cl

2024.03.5

[CH]Cl

20240905

[ "PM7" ]

Chloromethylene H=80.0 HR=JANAF86

[ 1, 2, 3 ]

[ 1, 6, 17 ]

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

[ 0, 0, 0, 1.0952999591827393, 0, 0, 1.6375000476837158, 0, 1.618899941444397 ]

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

334.72

null

JANAF86

kJ/mol

null

311.523904

kJ/mol

MOPAC_1780/PM7_reference

Chloromethylidyne

1,780

0

2

[C]Cl

3.1.0

[C-3]Cl

2024.03.5

[C]Cl

20240905

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

Chloromethylidyne H=111.3 HR=WHSMC03

[ 1, 2 ]

[ 17, 6 ]

[ "Cl", "C" ]

[ 0, 0, 0, 1.6715999841690063, 0, 0 ]

[ 1, 2, 1 ]

465.6792

null

WHSMC03

kJ/mol

null

419.7598

kJ/mol

MOPAC_1781/PM7_reference

Chloropentafluorobenzene

1,781

0

1

Fc1c(F)c(F)c(c(c1F)Cl)F

3.1.0

Fc1c(F)c(F)c(Cl)c(F)c1F

2024.03.5

C1(=C(C(=C(C(=C1F)F)Cl)F)F)F

20240905

[ "PM7" ]

Chloropentafluorobenzene H=-193.5 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 9, 17, 9, 9, 9, 9 ]

[ "C", "C", "C", "C", "C", "C", "F", "Cl", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.3941999673843384, 0, 0, 2.0771000385284424, 0, 1.2156000137329102, 1.3770999908447266, 0.0007999999797903001, 2.4263999462127686, -0.021299999207258224, 0.0017999999690800905, 2.4198999404907227, -0.711899995803833, 0.0019000000320374966, 1.204200029373169, -0.6571999788284302, -0.0005000000237487257, -1.1411999464035034, 2.244999885559082, -0.0006000000284984708, -1.4509999752044678, 3.3940999507904053, -0.000699999975040555, 1.2288000583648682, 2.031899929046631, 0.0005000000237487257, 3.5685999393463135, -0.6859999895095825, 0.00279999990016222, 3.5553998947143555, -2.028599977493286, 0.003100000089034438, 1.1930999755859375 ]

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

-809.604

null

NIST

kJ/mol

null

-844.264256

kJ/mol

MOPAC_1782/PM7_reference

Chloropentafluoroethane

1,782

0

1

FC(C(F)(F)F)(Cl)F

3.1.0

FC(F)(F)C(F)(F)Cl

2024.03.5

C(C(F)(F)Cl)(F)(F)F

20240905

[ "PM7" ]

Chloropentafluoroethane H=-266.3 HR=NIST

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

[ 6, 6, 9, 9, 9, 17, 9, 9 ]

[ "C", "C", "F", "F", "F", "Cl", "F", "F" ]

[ 0, 0, 0, 1.5633000135421753, 0, 0, -0.511900007724762, 0, -1.2223999500274658, -0.49559998512268066, 1.0635000467300415, 0.6183000206947327, 2.0425000190734863, 1.0513999462127686, -0.6536999940872192, 2.166599988937378, 0.010499999858438969, 1.6445000171661377, -0.49459999799728394, -1.0621999502182007, 0.6208999752998352, 2.041800022125244, -1.0600999593734741, -0.6395999789237976 ]

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

-1,114.1992

null

NIST

kJ/mol

null

-1,122.152984

kJ/mol

MOPAC_1783/PM7_reference

Chlorosilane

1,783

0

1

[SiH3]Cl

3.1.0

[SiH3]Cl

2024.03.5

[SiH3]Cl

20240905

[ "SYMMETRY", "PM7" ]

Chlorosilane H=-32.4 HR=RW1983

[ 1, 2, 3, 4, 5 ]

[ 17, 14, 1, 1, 1 ]

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

[ 0, 0, 0, 2.036400079727173, 0, 0, 2.5241000652313232, 0, 1.3720999956130981, 2.5241000652313232, -1.1883000135421753, -0.6861000061035156, 2.5241000652313232, 1.1883000135421753, -0.6861000061035156 ]

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

-135.5616

null

RW1983

kJ/mol

null

-122.101672

kJ/mol

MOPAC_1784/PM7_reference

Chlorotrifluoroethene

1,784

0

1

FC(=C(F)F)Cl

3.1.0

FC(F)=C(F)Cl

2024.03.5

C(=C(F)Cl)(F)F

20240905

[ "PM7" ]

Chlorotrifluoroethene H=-132.7 HR=WHSMC03

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

[ 6, 6, 17, 9, 9, 9 ]

[ "C", "C", "Cl", "F", "F", "F" ]

[ 0, 0, 0, 1.335800051689148, 0, 0, -0.9426000118255615, 0, -1.3933000564575195, -0.7045999765396118, -0.00009999999747378752, 1.110700011253357, 2.1071999073028564, 0.0003000000142492354, 1.0570000410079956, 2.087399959564209, -0.00039999998989515007, -1.0724999904632568 ]

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

-555.2168

null

WHSMC03

kJ/mol

null

-534.439056

kJ/mol

MOPAC_1785/PM7_reference

Chlorotrimethylsilane

1,785

0

1

C[Si](Cl)(C)C

3.1.0

C[Si](C)(C)Cl

2024.03.5

C[Si](C)(C)Cl

20240905

[ "PM7" ]

Chlorotrimethylsilane H=-84.6 HR=C&P1970

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

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

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

[ 0, 0, 0, 2.0348000526428223, 0, 0, 2.616300106048584, 0, 1.76419997215271, 2.615999937057495, -1.527899980545044, -0.882099986076355, 2.616499900817871, 1.5276999473571777, -0.882099986076355, 3.720099925994873, -0.004800000227987766, 1.8367999792099, 2.256500005722046, 0.892799973487854, 2.3118999004364014, 2.2486000061035156, -0.8877999782562256, 2.31469988822937, 3.7197999954223633, -1.5910999774932861, -0.91839998960495, 2.252000093460083, -2.4486000537872314, -0.3856000006198883, 2.25219988822937, -1.55840003490448, -1.9277000427246094, 3.7202999591827393, 1.5916999578475952, -0.9157000184059143, 2.2553999423980713, 1.5565999746322632, -1.9286999702453613, 2.250499963760376, 2.4486000537872314, -0.38769999146461487 ]

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

-353.9664

null

C&P1970

kJ/mol

null

-328.895872

kJ/mol

MOPAC_1786/PM7_reference

Chromium diacetate, dimer

1,786

0

7

C[C]1O[Cr]234[Cr](O1)(O[C](O4)C)(O[C](O3)C)O[C](O2)C

3.1.0

C[C-]1O[Cr]234O[C-](C)O[Cr]2(O1)(O[C-](C)O3)O[C-](C)O4

2024.03.5

C[C]1O[Cr]234O[C](C)O[Cr]2(O1)(O[C](C)O3)O[C](C)O4

20240905

[ "UHF", "MS=3", "RELSCF=50", "PM7" ]

Chromium diacetate, dimer H=-476.46 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 ]

[ 24, 24, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.9340999126434326, 0, 0, 2.63319993019104, 0, -1.9523999691009521, 1.5266000032424927, 0.1890999972820282, -2.5445001125335693, 0.41929998993873596, 0.2524999976158142, -1.9465999603271484, 1.5454000234603882, 0.3449000120162964, -4.032599925994873, 0.35690000653266907, -0.257999986410141, 1.9503999948501587, 1.468999981880188, -0.23149999976158142, 2.546600103378296, 2.574899911880493, -0.05480000004172325, 1.955399990081787, 1.4837000370025635, -0.4081999957561493, 4.032599925994873, 0.42289999127388, 1.9368000030517578, 0.3208000063896179, 1.5276000499725342, 2.4851999282836914, 0.578499972820282, 2.634999990463257, 1.8651000261306763, 0.5742999911308289, 1.541599988937378, 3.9442999362945557, 0.909500002861023, 0.3601999878883362, -1.9417999982833862, -0.3176000118255615, 1.4701000452041626, -2.4988999366760254, -0.5424000024795532, 2.5769999027252197, -1.8837000131607056, -0.5234000086784363, 1.4812999963760376, -3.9628000259399414, -0.8529999852180481, 1.3702000379562378, 1.3970999717712402, -4.309000015258789, 0.7483000159263611, -0.2524000108242035, -4.501500129699707, 2.514899969100952, 0.03869999945163727, -4.456200122833252, 2.4618000984191895, -0.7766000032424927, 4.38040018081665, 0.7016000151634216, -1.1123000383377075, 4.356299877166748, 1.291200041770935, 0.5533999800682068, 4.533899784088135, 2.5708999633789062, 4.328800201416016, 0.9882000088691711, 1.031599998474121, 4.1269001960754395, 1.868399977684021, 1.006600022315979, 4.524600028991699, 0.14139999449253082, 2.4809999465942383, -4.397299766540527, -0.6955000162124634, 1.2020000219345093, -4.132500171661377, -1.9048000574111938, 0.7547000050544739, -4.505199909210205, -0.22840000689029694 ]

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

-1,993.50864

null

NIST

kJ/mol

null

-1,864.47408

kJ/mol

MOPAC_1787/PM7_reference

Chromium dichloride

1,787

0

3

Cl[Cr]Cl

3.1.0

Cl[Cr]Cl

2024.03.5

Cl[Cr]Cl

20240905

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

Chromium dichloride H=-30.7 HR=JANAF86

[ 1, 2, 3 ]

[ 17, 24, 17 ]

[ "Cl", "Cr", "Cl" ]

[ 0, 0, 0, 1.9249999523162842, 0, 0, 3.8499999046325684, 0, 0.00039999998989515007 ]

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

-128.4488

null

JANAF86

kJ/mol

null

-88.328424

kJ/mol

MOPAC_1788/PM7_reference

Chromium difluoride

1,788

0

1

F[Cr]F

3.1.0

F[Cr]F

2024.03.5

F[Cr]F

20240905

[ "PM7" ]

Chromium difluoride H=-99 HR=JANAF86

[ 1, 2, 3 ]

[ 9, 24, 9 ]

[ "F", "Cr", "F" ]

[ 0, 0, 0, 1.5824999809265137, 0, 0, 3.16510009765625, 0, 0.0007999999797903001 ]

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

-414.216

null

JANAF86

kJ/mol

null

-472.503304

kJ/mol

MOPAC_1789/PM7_reference

Chromium dioxide dichloride

1,789

0

1

[O][Cr](Cl)(Cl)[O]

3.1.0

[O-][Cr]([O-])(Cl)Cl

2024.03.5

[O][Cr]([O])(Cl)Cl

20240905

[ "GEO-OK", "SYMMETRY", "PULAY", "SHIFT=80", "PM7" ]

Chromium dioxide dichloride H=-127 HR=JANAF86 S=78.82 CP=20.20

[ 1, 2, 3, 4, 5 ]

[ 24, 17, 17, 8, 8 ]

[ "Cr", "Cl", "Cl", "O", "O" ]

[ 1, 0, 0, 2.213200092315674, 1.6446000337600708, 0, 2.213200092315674, -1.6446000337600708, 0, 0.15449999272823334, 0, 1.3452999591827393, 0.15449999272823334, 0, -1.3452999591827393 ]

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

-531.368

null

JANAF86

kJ/mol

null

329.78288

J/mol/K

84.5168

J/mol/K

null

-557.656072

kJ/mol

MOPAC_1790/PM7_reference

Chromium hexacarbonyl

1,790

0

1

[O][C][Cr]([C][O])([C][O])([C][O])([C][O])[C][O]

3.1.0

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

2024.03.5

[C]([O])[Cr]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "RELSCF=100", "SHIFT=80", "SYMMETRY", "PULAY", "PM7" ]

Chromium hexacarbonyl H=-217.1 HR=NIST

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

[ 24, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8 ]

[ "Cr", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.003200054168701, 0, 0, 0, 0, -2.003200054168701, 0, 0, 2.003200054168701, -2.003200054168701, 0, 0, 0, -2.003200054168701, 0, 0, 2.003200054168701, 0, 3.160399913787842, 0, 0, 0, 0, 3.160399913787842, -3.160399913787842, 0, 0, 0, -3.160399913787842, 0, 0, 3.160399913787842, 0, 0, 0, -3.160399913787842 ]

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

-908.3464

null

NIST

kJ/mol

null

-909.103704

kJ/mol

MOPAC_1791/PM7_reference

Chromium(I) bromide

1,791

0

2

[Cr]Br

3.1.0

[Cr]Br

2024.03.5

[Cr]Br

20240905

[ "PM7" ]

Chromium(I) bromide I=4.68 IR=PW91D D=4.41 DR=PW91D

[ 1, 2 ]

[ 24, 35 ]

[ "Cr", "Br" ]

[ 0, 0, 0, 2.3001999855041504, 0, 0 ]

[ 1, 2, 1 ]

null

4.68

null

PW91D

eV

null

4.41

PW91D

D

401.492456

kJ/mol

MOPAC_1792/PM7_reference

Chromium(I) chloride

1,792

0

2

Cl[Cr]

3.1.0

Cl[Cr]

2024.03.5

Cl[Cr]

20240905

[ "PM7" ]

Chromium(I) chloride I=4.78 IR=PW91D D=4.55 DR=PW91D

[ 1, 2 ]

[ 24, 17 ]

[ "Cr", "Cl" ]

[ 0, 0, 0, 1.8766000270843506, 0, 0 ]

[ 1, 2, 1 ]

null

4.78

null

PW91D

eV

null

4.55

PW91D

D

299.026296

kJ/mol

MOPAC_1793/PM7_reference

Chromium(I) fluoride

1,793

0

2

F[Cr]

3.1.0

F[Cr]

2024.03.5

F[Cr]

20240905

[ "PM7" ]

Chromium(I) fluoride I=4.86 IR=PW91D D=3.71 DR=PW91D

[ 1, 2 ]

[ 24, 9 ]

[ "Cr", "F" ]

[ 0, 0, 0, 1.5916999578475952, 0, 0 ]

[ 1, 2, 1 ]

null

4.86

null

PW91D

eV

null

3.71

PW91D

D

273.683808

kJ/mol

MOPAC_1794/PM7_reference

Chromium(I) iodide

1,794

0

2

[Cr]I

3.1.0

[Cr]I

2024.03.5

[Cr]I

20240905

[ "PM7" ]

Chromium(I) iodide I=4.56 IR=PW91D D=4.37 DR=PW91D

[ 1, 2 ]

[ 24, 53 ]

[ "Cr", "I" ]

[ 0, 0, 0, 2.456899881362915, 0, 0 ]

[ 1, 2, 1 ]

null

4.56

null

PW91D

eV

null

4.37

PW91D

D

405.027936

kJ/mol

MOPAC_1795/PM7_reference

Chromium(V) trioxide, anion

1,795

-1

2

[O][Cr-](=O)[O]

3.1.0

O=[Cr]([O-])[O-]

2024.03.5

O=[Cr]([O])[O]

20240905

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

Chromium(V) trioxide, anion H=-158.4 HR=NIST

[ 1, 2, 3, 4 ]

[ 24, 8, 8, 8 ]

[ "Cr", "O", "O", "O" ]

[ 0, 0, 0, 1.6059000492095947, 0, 0, -0.8032000064849854, 0, -1.3906999826431274, -0.8029000163078308, 0, 1.3907999992370605 ]

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

-662.7456

null

NIST

kJ/mol

null

-698.050192

kJ/mol

MOPAC_1796/PM7_reference

Chromium(VI) dibromide dioxide

1,796

0

1

[O][Cr](Br)(Br)[O]

3.1.0

[O-][Cr]([O-])(Br)Br

2024.03.5

[O][Cr]([O])(Br)Br

20240905

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

Chromium(VI) dibromide dioxide I=7.85 IR=PW91D D=1.39 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 24, 35, 8, 8, 35 ]

[ "Cr", "Br", "O", "O", "Br" ]

[ 0, 0, 0, 2.266700029373169, 0, 0, -0.3995000123977661, 0, -1.528499960899353, -0.40209999680519104, -0.9825000166893005, 1.169800043106079, -0.5619000196456909, 2.064300060272217, 0.7476999759674072 ]

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

null

7.85

null

PW91D

eV

null

1.39

PW91D

D

-383.145616

kJ/mol

MOPAC_1797/PM7_reference

Chromium(VI) dichloride dioxide

1,797

0

1

[O][Cr](Cl)(Cl)[O]

3.1.0

[O-][Cr]([O-])(Cl)Cl

2024.03.5

[O][Cr]([O])(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Chromium(VI) dichloride dioxide I=8.45 IR=PW91D D=0.76 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 24, 17, 8, 8, 17 ]

[ "Cr", "Cl", "O", "O", "Cl" ]

[ 0, 0, 0, 2.0434999465942383, 0, 0, -0.5049999952316284, 0, -1.50600004196167, -0.5052000284194946, -1.2145999670028687, 0.8903999924659729, -0.5907999873161316, 1.7461999654769897, 0.8817999958992004 ]

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

null

8.45

null

PW91D

eV

null

0.76

PW91D

D

-557.639336

kJ/mol

MOPAC_1798/PM7_reference

Chromium(VI) difluoride dioxide

1,798

0

1

[O][Cr](F)(F)[O]

3.1.0

[O-][Cr]([O-])(F)F

2024.03.5

[O][Cr]([O])(F)F

20240905

[ "PM7" ]

Chromium(VI) difluoride dioxide I=8.98 IR=PW91D D=0.02 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 24, 9, 8, 8, 9 ]

[ "Cr", "F", "O", "O", "F" ]

[ 0, 0, 0, 1.659999966621399, 0, 0, -0.3416000008583069, 0, -1.5507999658584595, -0.34700000286102295, -1.416100025177002, 0.6295999884605408, -1.1957999467849731, 0.9646000266075134, 0.6309000253677368 ]

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

null

8.98

null

PW91D

eV

null

0.02

PW91D

D

-791.583512

kJ/mol

MOPAC_1799/PM7_reference

Chromium(VI) diiodide dioxide

1,799

0

1

[O][Cr](I)(I)[O]

3.1.0

[O-][Cr]([O-])(I)I

2024.03.5

[O][Cr]([O])(I)I

20240905

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

Chromium(VI) diiodide dioxide I=7.08 IR=PW91D D=1.93 DR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 24, 53, 8, 8, 53 ]

[ "Cr", "I", "O", "O", "I" ]

[ 0, 0, 0, 2.4870998859405518, 0, 0, -0.3433000147342682, 0, -1.5455000400543213, -0.3433000147342682, -0.7957000136375427, 1.3249000310897827, -0.460999995470047, 2.3554999828338623, 0.6499000191688538 ]

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

null

7.08

null

PW91D

eV

null

1.93

PW91D

D

-386.76896

kJ/mol

MOPAC_1800/PM7_reference

Chromium(VI) trioxide

1,800

0

1

[O][Cr](=O)[O]

3.1.0

O=[Cr]([O-])[O-]

2024.03.5

O=[Cr]([O])[O]

20240905

[ "PULAY", "PM7" ]

Chromium(VI) trioxide H=-68.9 HR=JANAF86 S=63.62 CP=13.38

[ 1, 2, 3, 4 ]

[ 24, 8, 8, 8 ]

[ "Cr", "O", "O", "O" ]

[ 0, 0, 0, 1.586400032043457, 0, 0, -0.7925999760627747, 0, -1.3743000030517578, -0.7940999865531921, 0, 1.3732999563217163 ]

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

-288.2776

null

JANAF86

kJ/mol

null

266.18608

J/mol/K

55.98192

J/mol/K

null

-139.958984

kJ/mol