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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C2H4S | 420122 | Thiirane | 0.0 | ![]() |
b | CH2CHSH | 917599 | Ethenethiol | ![]() |
|
c | CH3CHS | 6851930 | Thioacetaldehyde | ![]() |
composite | G3MP2 | 0.0 a -16.1 c |
---|---|---|
CBS-Q | 0.0 a -10.8 b -14.1 c |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 39.6 b 40.7 c |
0.0 a -1.9 b -29.0 c |
0.0 a -22.1 b -35.5 c |
0.0 a -3.1 b -31.9 c |
0.0 a 2.3 b -17.5 c |
0.0 a -4.4 b -17.3 c |
0.0 a -10.7 b -18.1 c |
0.0 a 1.6 b -19.4 c |
0.0 a -9.4 b -18.3 c |
0.0 a -4.5 b -15.1 c |
0.0 a -13.9 b -17.0 c |
0.0 a -14.4 b -15.5 c |
0.0 a -12.2 b -19.3 c |
0.0 a -12.8 b -15.0 c |
0.0 a -14.1 b -15.8 c |
0.0 a -10.7 b -18.9 c |
0.0 a -13.3 b -15.5 c |
0.0 a -14.2 b |
0.0 a -15.4 c |
0.0 a -18.9 c |
0.0 a -15.5 c |
density functional | LSDA | 0.0 a 40.4 c |
0.0 a -15.2 c |
0.0 a -10.8 c |
0.0 a -15.0 c |
0.0 a 5.6 c |
0.0 a 5.3 c |
0.0 a 4.5 c |
0.0 a 1.5 c |
0.0 a 2.4 c |
0.0 a 10.5 c |
0.0 a 5.0 c |
0.0 a 9.1 c |
0.0 a 7.4 c |
0.0 a 9.5 c |
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BLYP | 0.0 a 16.2 b 13.0 c |
0.0 a 1.8 b -30.3 c |
0.0 a -13.4 b -35.3 c |
0.0 a -0.7 b -32.7 c |
0.0 a 1.2 b -22.5 c |
0.0 a -3.8 b -22.5 c |
0.0 a -9.9 b -23.6 c |
0.0 a -2.6 b -26.2 c |
0.0 a -11.4 b -25.1 c |
0.0 a -6.6 b -19.4 c |
0.0 a -16.6 b -20.7 c |
0.0 a -17.2 b -23.8 c |
0.0 a -14.3 b -22.9 c |
0.0 a -15.7 b -20.1 c |
0.0 a -13.1 b -20.4 c |
0.0 a -16.1 b -20.1 c |
0.0 a -20.3 c |
0.0 a -20.4 c |
0.0 a -20.1 c |
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B1B95 | 0.0 a 33.5 b 28.3 c |
0.0 a -280.0 b -15.7 c |
0.0 a 6.5 b -14.4 c |
0.0 a 19.4 b -15.6 c |
0.0 a 25.6 b 3.9 c |
0.0 a 41.2 b 3.0 c |
0.0 a 16.3 b 2.3 c |
0.0 a 41.0 b 1.4 c |
0.0 a 16.1 b 4.3 c |
0.0 a 20.5 b 9.7 c |
0.0 a 11.3 b 7.9 c |
0.0 a 8.5 b 3.6 c |
0.0 a 12.1 b 2.4 c |
0.0 a 12.0 b 8.7 c |
0.0 a 12.7 b 5.5 c |
0.0 a 11.7 b 8.6 c |
0.0 a 8.9 c |
|||||
B3LYP | 0.0 a 27.3 b 22.6 c |
0.0 a 5.2 b -27.1 c |
0.0 a -10.0 b -30.6 c |
0.0 a 3.5 b -28.9 c |
0.0 a 7.3 b -15.9 c |
0.0 a 1.8 b -15.9 c |
0.0 a -4.0 b -16.8 c |
0.0 a 3.6 b -19.5 c |
0.0 a -5.8 b -18.3 c |
0.0 a -0.6 b -12.9 c |
0.0 a -10.5 b -14.2 c |
0.0 a -11.3 b -16.9 c |
0.0 a -8.1 b -16.6 c |
0.0 a -9.7 b -13.5 c |
0.0 a -10.2 b |
0.0 a -7.5 b -14.7 c |
0.0 a -10.1 b -13.6 c |
0.0 a -10.5 b |
0.0 a -13.7 c |
0.0 a -14.7 c |
0.0 a -13.6 c |
|
B3LYPultrafine | 0.0 a 5.1 b -27.1 c |
0.0 a 7.3 b -15.9 c |
0.0 a 1.8 b -15.9 c |
0.0 a -4.0 b -16.8 c |
0.0 a 3.6 b -19.5 c |
0.0 a -0.7 b -12.9 c |
0.0 a -10.5 b -14.2 c |
0.0 a -11.4 b -16.9 c |
0.0 a -8.2 b -16.6 c |
0.0 a -9.7 b -13.5 c |
0.0 a -7.5 b -14.7 c |
0.0 a -10.0 b -13.6 c |
0.0 a -13.6 c |
0.0 a -14.7 c |
0.0 a -13.6 c |
|||||||
B3PW91 | 0.0 a 36.5 b 30.3 c |
0.0 a 15.1 b -19.0 c |
0.0 a 2.2 b -19.1 c |
0.0 a 13.3 b -19.8 c |
0.0 a 20.3 b -2.7 c |
0.0 a 14.6 b -2.7 c |
0.0 a 9.6 b -3.3 c |
0.0 a 16.5 b -5.7 c |
0.0 a 7.2 b -4.7 c |
0.0 a 12.9 b 1.3 c |
0.0 a 4.1 b 0.3 c |
0.0 a 2.4 b -3.2 c |
0.0 a 5.2 b -3.8 c |
0.0 a 4.6 b 0.8 c |
0.0 a 6.3 b -1.4 c |
0.0 a 4.4 b 0.8 c |
0.0 a 0.8 c |
0.0 a -1.5 c |
0.0 a 0.8 c |
|||
mPW1PW91 | 0.0 a 40.2 b 34.0 c |
0.0 a 14.0 b -17.1 c |
0.0 a 4.7 b -16.6 c |
0.0 a 15.7 b -17.7 c |
0.0 a 19.8 b 0.2 c |
0.0 a 14.1 b 0.2 c |
0.0 a 8.9 b -0.4 c |
0.0 a 16.3 b -2.8 c |
0.0 a 10.1 b -1.8 c |
0.0 a 16.0 b 4.3 c |
0.0 a 7.0 b 3.1 c |
0.0 a 5.2 b -0.3 c |
0.0 a 4.6 b -1.0 c |
0.0 a 4.2 b 3.8 c |
0.0 a 9.2 b 1.3 c |
0.0 a 7.3 b 3.7 c |
0.0 a 3.8 c |
0.0 a 1.1 c |
0.0 a 3.7 c |
|||
M06-2X | 0.0 a 44.2 b 41.0 c |
0.0 a 14.0 b -15.7 c |
0.0 a 4.2 b -13.3 c |
0.0 a 14.3 b -15.1 c |
0.0 a 25.4 b 4.8 c |
0.0 a 20.3 b 4.9 c |
0.0 a 15.4 b 4.3 c |
0.0 a 24.1 b 2.7 c |
0.0 a 14.9 b 3.7 c |
0.0 a 19.6 b 9.4 c |
0.0 a 9.7 b 4.8 c |
0.0 a 12.1 b 5.4 c |
0.0 a 11.4 b 8.8 c |
0.0 a 12.8 b 7.3 c |
0.0 a 11.1 b 8.6 c |
0.0 a 8.8 c |
0.0 a 7.1 c |
0.0 a 8.5 c |
||||
PBEPBE | 0.0 a 30.1 b 25.9 c |
0.0 a 15.0 b -19.9 c |
0.0 a 3.1 b -19.8 c |
0.0 a 12.2 b -21.3 c |
0.0 a 18.9 b -4.8 c |
0.0 a 13.5 b -4.9 c |
0.0 a 8.1 b -5.8 c |
0.0 a 15.3 b -8.0 c |
0.0 a 6.2 b -7.1 c |
0.0 a 12.1 b 0.1 c |
0.0 a 2.9 b -1.1 c |
0.0 a 0.8 b -5.7 c |
0.0 a 3.5 b -5.3 c |
0.0 a 3.5 b -0.6 c |
0.0 a 4.8 b -2.6 c |
0.0 a 3.1 b -0.7 c |
0.0 a -0.4 c |
0.0 a -2.6 c |
0.0 a -0.6 c |
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PBEPBEultrafine | 0.0 a 15.1 b -19.9 c |
0.0 a 18.8 b -4.8 c |
0.0 a 13.4 b -4.9 c |
0.0 a 8.0 b -5.8 c |
0.0 a 15.3 b -8.0 c |
0.0 a 12.0 b 0.1 c |
0.0 a 2.9 b -1.1 c |
0.0 a 0.7 b -5.7 c |
0.0 a 3.4 b -5.3 c |
0.0 a 3.4 b -0.6 c |
0.0 a 4.7 b -2.5 c |
0.0 a 3.1 b -0.6 c |
0.0 a -0.4 c |
0.0 a -2.6 c |
0.0 a -0.6 c |
|||||||
PBE1PBE | 0.0 a 42.2 b 36.2 c |
0.0 a 6.6 b -14.8 c |
0.0 a 6.6 b -14.8 c |
0.0 a 16.8 b -16.7 c |
0.0 a 25.3 b 2.2 c |
0.0 a 25.3 b 2.2 c |
0.0 a 14.2 b 1.5 c |
0.0 a 22.1 b -0.7 c |
0.0 a 12.4 b 0.3 c |
0.0 a 18.4 b 6.8 c |
0.0 a 9.4 b 5.6 c |
0.0 a 7.2 b 1.9 c |
0.0 a 10.0 b 1.1 c |
0.0 a 9.9 b 6.2 c |
0.0 a 11.2 b 3.5 c |
0.0 a 9.6 b 6.1 c |
0.0 a 6.3 c |
0.0 a 3.4 c |
0.0 a 6.1 c |
|||
HSEh1PBE | 0.0 a 40.7 b 34.9 c |
0.0 a 17.1 b -17.5 c |
0.0 a 4.8 b -16.4 c |
0.0 a 15.4 b -18.1 c |
0.0 a 23.7 b 0.6 c |
0.0 a 17.9 b 0.6 c |
0.0 a 12.6 b -0.1 c |
0.0 a 20.3 b -2.4 c |
0.0 a 10.7 b -1.4 c |
0.0 a 16.7 b 5.1 c |
0.0 a 7.6 b 3.9 c |
0.0 a 5.5 b 0.1 c |
0.0 a 8.4 b -0.3 c |
0.0 a 8.1 b 4.5 c |
0.0 a 9.5 b 2.0 c |
0.0 a 7.8 b 4.5 c |
0.0 a 4.6 c |
0.0 a 1.9 c |
0.0 a 4.5 c |
|||
TPSSh | 0.0 a 35.4 b 30.9 c |
0.0 a 19.0 b -14.9 c |
0.0 a 5.3 b -16.1 c |
0.0 a 17.1 b -15.5 c |
0.0 a 23.9 b 0.7 c |
0.0 a 18.5 b 0.7 c |
0.0 a 13.2 b 0.2 c |
0.0 a 19.8 b -2.1 c |
0.0 a 10.9 b -1.2 c |
0.0 a 17.2 b 5.0 c |
0.0 a 8.2 b 3.8 c |
0.0 a 6.0 b 0.2 c |
0.0 a 9.4 b 0.0 c |
0.0 a 8.7 b 4.4 c |
0.0 a 8.2 b |
0.0 a 10.8 b 2.7 c |
0.0 a 8.4 b 4.3 c |
0.0 a 8.0 b |
0.0 a 4.4 c |
0.0 a 2.5 c |
0.0 a 4.3 c |
|
wB97X-D | 0.0 a 41.0 b 33.2 c |
0.0 a 12.9 b -19.2 c |
0.0 a -0.7 b -19.6 c |
0.0 a 12.1 b -19.7 c |
0.0 a 18.4 b -3.7 c |
0.0 a 12.5 b -3.9 c |
0.0 a 7.5 b -4.6 c |
0.0 a 14.7 b -7.1 c |
0.0 a 5.1 b -6.3 c |
0.0 a 10.9 b -0.8 c |
0.0 a 1.6 b -2.5 c |
0.0 a 0.9 b -4.4 c |
0.0 a -35.6 b -4.6 c |
0.0 a 2.5 b -1.3 c |
0.0 a 2.3 b |
0.0 a 4.0 b -4.2 c |
0.0 a 2.4 b -1.5 c |
0.0 a 2.1 b |
0.0 a -1.3 c |
0.0 a -4.2 c |
0.0 a -1.5 c |
|
B97D3 | 0.0 a 16.2 b 12.3 c |
0.0 a 1.3 b -30.8 c |
0.0 a -12.7 b -33.6 c |
0.0 a -1.1 b -32.0 c |
0.0 a 4.3 b -17.7 c |
0.0 a -0.8 b -17.7 c |
0.0 a -6.1 b -18.6 c |
0.0 a 1.2 b -21.3 c |
0.0 a -7.4 b -20.0 c |
0.0 a -2.4 b -13.6 c |
0.0 a -11.1 b -14.8 c |
0.0 a -13.1 b -18.7 c |
0.0 a -9.7 b -17.8 c |
0.0 a -10.5 b -14.4 c |
0.0 a -10.7 b |
0.0 a -8.3 b -15.4 c |
0.0 a -10.8 b -14.4 c |
0.0 a -10.9 b |
0.0 a -14.3 c |
0.0 a -15.5 c |
||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 16.6 b -11.5 c |
0.0 a 4.5 b -37.6 c |
0.0 a -12.9 b -37.7 c |
0.0 a 4.2 b -39.2 c |
0.0 a 23.8 b -9.3 c |
0.0 a 15.3 b -9.1 c |
0.0 a 29.1 b -7.5 c |
0.0 a 11.3 b -5.0 c |
0.0 a 23.1 b 3.2 c |
0.0 a 12.1 b 1.6 c |
0.0 a 4.2 b -6.9 c |
0.0 a 6.8 b -9.2 c |
0.0 a 11.7 b 3.1 c |
0.0 a 11.3 b |
0.0 a 8.0 b -6.2 c |
0.0 a 12.0 b 4.0 c |
0.0 a 11.6 b |
0.0 a 3.1 c |
0.0 a -6.2 c |
0.0 a 3.8 c |
|
MP2=FULL | 0.0 a 16.5 b -11.3 c |
0.0 a 4.6 b -37.4 c |
0.0 a -12.6 b -37.5 c |
0.0 a 4.2 b -39.1 c |
0.0 a 24.1 b -9.1 c |
0.0 a 15.3 b -8.7 c |
0.0 a 8.8 b -9.5 c |
0.0 a 29.8 b -6.9 c |
0.0 a 11.9 b -4.4 c |
0.0 a 27.1 b 4.5 c |
0.0 a 13.5 b 2.7 c |
0.0 a 4.8 b -5.7 c |
0.0 a 6.3 b -9.0 c |
0.0 a 12.9 b 6.2 c |
0.0 a 12.5 b |
0.0 a 8.7 b -4.8 c |
0.0 a 13.7 b 7.4 c |
0.0 a 12.6 b |
0.0 a 6.3 c |
0.0 a -5.0 c |
0.0 a 6.7 c |
|
MP3 | 0.0 a 14.9 b -9.5 c |
0.0 a -11.6 b -9.1 c |
0.0 a 2.4 b -3.6 c |
0.0 a -3.2 b -7.4 c |
0.0 a -2.9 b -11.1 c |
0.0 a 1.1 b -1.7 c |
0.0 a -2.0 c |
0.0 a -9.4 c |
||||||||||||||
MP3=FULL | 0.0 a -1.0 b -29.2 c |
0.0 a -17.4 b -34.1 c |
0.0 a -1.2 b -30.1 c |
0.0 a 15.0 b -9.3 c |
0.0 a 7.1 b -8.8 c |
0.0 a 1.4 b -10.0 c |
0.0 a 20.8 b -8.1 c |
0.0 a 3.3 b -5.5 c |
0.0 a 15.7 b -0.0 c |
0.0 a 2.9 b -2.7 c |
0.0 a -2.8 b -6.2 c |
0.0 a -3.5 b -11.0 c |
0.0 a 1.9 b 1.3 c |
0.0 a -1.4 b -8.1 c |
0.0 a 3.1 b 2.5 c |
0.0 a 1.0 c |
0.0 a -8.3 c |
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MP4 | 0.0 a -1.6 b -40.2 c |
0.0 a 12.7 b -19.5 c |
0.0 a 2.6 b -15.2 c |
0.0 a 3.7 b -8.8 c |
0.0 a -3.7 b -16.1 c |
0.0 a -3.3 b -19.8 c |
0.0 a 2.5 b -7.3 c |
0.0 a 3.4 b -5.9 c |
0.0 a -7.3 c |
0.0 a -15.3 c |
0.0 a 1.6 c |
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MP4=FULL | 0.0 a -1.5 b -40.1 c |
0.0 a 13.0 b -19.3 c |
0.0 a 3.0 b -14.7 c |
0.0 a 4.7 b -7.8 c |
0.0 a -3.8 b -19.8 c |
0.0 a 3.6 b -4.3 c |
0.0 a 0.1 b -14.2 c |
0.0 a 5.2 b -2.5 c |
0.0 a -4.0 c |
0.0 a -14.3 c |
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B2PLYP | 0.0 a 25.4 b 10.6 c |
0.0 a 5.5 b -32.6 c |
0.0 a -11.9 b -34.8 c |
0.0 a 4.1 b -34.8 c |
0.0 a 12.1 b -16.0 c |
0.0 a 5.6 b -15.9 c |
0.0 a -0.4 b -16.8 c |
0.0 a 11.8 b -17.7 c |
0.0 a -0.5 b -16.2 c |
0.0 a 6.5 b -9.8 c |
0.0 a -3.8 b -11.2 c |
0.0 a -6.5 b -15.6 c |
0.0 a -3.7 b -16.5 c |
0.0 a -3.3 b -10.2 c |
0.0 a -3.0 b -14.2 c |
0.0 a -3.5 b -10.0 c |
0.0 a -10.3 c |
0.0 a -14.1 c |
0.0 a -10.1 c |
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B2PLYP=FULL | 0.0 a 25.3 b 10.6 c |
0.0 a 5.5 b -32.5 c |
0.0 a -11.8 b -34.8 c |
0.0 a 4.1 b -34.8 c |
0.0 a 12.2 b -16.0 c |
0.0 a 5.6 b -15.8 c |
0.0 a -0.5 b -16.7 c |
0.0 a 12.0 b -17.6 c |
0.0 a -0.4 b -16.0 c |
0.0 a 7.5 b -9.4 c |
0.0 a -3.5 b -10.9 c |
0.0 a -6.3 b -15.3 c |
0.0 a -3.8 b -16.4 c |
0.0 a -3.0 b -9.4 c |
0.0 a -2.8 b -13.7 c |
0.0 a -3.1 b -9.1 c |
0.0 a -9.4 c |
0.0 a -13.8 c |
0.0 a -9.3 c |
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B2PLYP=FULLultrafine | 0.0 a 25.3 b 10.6 c |
0.0 a 5.4 b -32.5 c |
0.0 a -11.8 b -34.8 c |
0.0 a 4.1 b -34.8 c |
0.0 a 5.6 b -15.8 c |
0.0 a -0.5 b -16.7 c |
0.0 a 12.0 b -17.6 c |
0.0 a -0.4 b -16.0 c |
0.0 a 7.5 b -9.4 c |
0.0 a -3.4 b -10.9 c |
0.0 a -6.3 b -15.2 c |
0.0 a -2.8 b -13.7 c |
0.0 a -9.4 c |
0.0 a -13.8 c |
0.0 a -9.2 c |
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Configuration interaction | CID | 0.0 a -3.7 b -30.4 c |
0.0 a -18.3 b -33.6 c |
0.0 a -3.7 b -31.5 c |
0.0 a 14.0 b -9.2 c |
0.0 a 18.4 b -8.8 c |
0.0 a 2.6 b -3.0 c |
0.0 a -2.3 b -10.8 c |
0.0 a 1.6 b -1.4 c |
0.0 a -1.6 c |
0.0 a -9.0 c |
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CISD | 0.0 a -3.4 b -32.5 c |
0.0 a -19.3 b -35.2 c |
0.0 a -3.7 b -34.3 c |
0.0 a 13.1 b -11.3 c |
0.0 a 17.6 b -10.7 c |
0.0 a 2.1 b -4.2 c |
0.0 a -2.9 b -12.5 c |
0.0 a 1.1 b -2.6 c |
0.0 a -2.8 c |
0.0 a -10.2 c |
||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -6.2 b -39.6 c |
0.0 a -25.5 b -41.1 c |
0.0 a -7.0 b -42.4 c |
0.0 a 9.5 b -18.3 c |
0.0 a 2.6 b -18.0 c |
0.0 a -2.6 b -18.9 c |
0.0 a 16.0 b -17.3 c |
0.0 a -0.3 b -14.9 c |
0.0 a 8.4 b -8.0 c |
0.0 a -0.5 b -9.8 c |
0.0 a -6.6 b -15.4 c |
0.0 a -6.3 b -19.0 c |
0.0 a -1.8 b -8.2 c |
0.0 a -4.2 b -16.2 c |
0.0 a -1.0 b -7.1 c |
0.0 a -8.2 c |
0.0 a -16.1 c |
||||
QCISD(T) | 0.0 a 8.9 b -19.4 c |
0.0 a 15.8 b -18.1 c |
0.0 a -0.1 b -9.8 c |
0.0 a -6.7 b -16.3 c |
0.0 a -6.7 b -20.4 c |
0.0 a -1.3 b -8.2 c |
0.0 a -4.3 b -16.6 c |
0.0 a -0.5 b -6.9 c |
0.0 a -8.3 c |
0.0 a -16.4 c |
||||||||||||
QCISD(T)=FULL | 0.0 a 9.1 b -19.1 c |
0.0 a -3.6 b -19.8 c |
0.0 a 0.7 b -8.8 c |
0.0 a -7.3 b -20.3 c |
0.0 a -0.2 b -5.1 c |
0.0 a -3.7 b -15.3 c |
0.0 a 1.2 b -3.5 c |
0.0 a -5.1 c |
||||||||||||||
Coupled Cluster | CCD | 0.0 a -7.4 b -32.9 c |
0.0 a -23.4 b -36.6 c |
0.0 a -7.6 b -33.8 c |
0.0 a 11.8 b -11.3 c |
0.0 a 4.8 b -10.9 c |
0.0 a -0.5 b -11.8 c |
0.0 a 17.9 b -10.3 c |
0.0 a 1.5 b -7.8 c |
0.0 a 10.4 b -2.7 c |
0.0 a 1.3 b -4.8 c |
0.0 a -5.2 b -9.1 c |
0.0 a -4.5 b -12.8 c |
0.0 a -0.0 b -3.0 c |
0.0 a -3.2 b -10.8 c |
0.0 a -2.1 c |
0.0 a -3.2 c |
0.0 a -10.8 c |
||||
CCSD | 0.0 a 9.8 b -16.3 c |
0.0 a 2.8 b -15.9 c |
0.0 a -2.3 b -16.9 c |
0.0 a 16.2 b -15.3 c |
0.0 a -0.1 b -12.9 c |
0.0 a 8.6 b -6.5 c |
0.0 a -0.4 b -8.4 c |
0.0 a -6.5 b -13.6 c |
0.0 a -6.1 b -17.3 c |
0.0 a -1.6 b -6.7 c |
0.0 a -4.3 b -14.7 c |
0.0 a -5.7 c |
0.0 a -6.9 c |
0.0 a -14.7 c |
||||||||
CCSD=FULL | 0.0 a 10.0 b -16.0 c |
0.0 a 12.6 b -5.0 c |
0.0 a 0.4 b -7.2 c |
0.0 a -6.0 b -12.4 c |
0.0 a -17.2 c |
0.0 a -3.6 c |
0.0 a -3.7 b -13.3 c |
0.0 a -13.5 c |
||||||||||||||
CCSD(T) | 0.0 a 9.0 b -19.0 c |
0.0 a 2.0 b -18.8 c |
0.0 a -3.3 b -19.7 c |
0.0 a 15.9 b -17.7 c |
0.0 a -0.6 b -15.4 c |
0.0 a 9.2 b -7.8 c |
0.0 a 0.0 b -9.6 c |
0.0 a -6.7 b -16.0 c |
0.0 a -6.7 b -20.1 c |
0.0 a -1.2 b -8.0 c |
0.0 a -4.3 b -16.4 c |
0.0 a -0.4 b -6.7 c |
0.0 a -8.0 c |
0.0 a -16.3 c |
||||||||
CCSD(T)=FULL | 0.0 a 9.2 b -18.9 c |
0.0 a 0.8 b -8.5 c |
0.0 a -6.2 b -14.8 c |
0.0 a -7.2 b -20.0 c |
0.0 a -0.2 b -4.9 c |
0.0 a -3.8 b -15.1 c |
0.0 a -3.3 c |
0.0 a -4.9 c |
||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 6.8 b -33.3 c |
0.0 a 12.7 b -13.4 c |
0.0 a 0.4 b -29.8 c |
0.0 a 0.1 b -15.9 c |
0.0 a -11.0 b -40.4 c |
0.0 a -7.6 b -40.7 c |
0.0 a -14.9 b -15.9 c |
||
density functional | BLYP | 0.0 a -17.4 b -20.7 c |
||||||||
B1B95 | 0.0 a -2.8 c |
0.0 a 12.4 c |
0.0 a 10.7 b 8.5 c |
|||||||
B3LYP | 0.0 a 16.3 b -24.8 c |
0.0 a 17.7 b -11.1 c |
0.0 a 8.1 b -25.5 c |
0.0 a 5.4 b -14.6 c |
0.0 a 0.9 b -32.0 c |
0.0 a 1.5 b -34.3 c |
0.0 a -11.3 b -14.1 c |
|||
B3LYPultrafine | 0.0 a -11.3 b -14.0 c |
|||||||||
B3PW91 | 0.0 a 3.5 b 0.7 c |
|||||||||
mPW1PW91 | 0.0 a 6.3 b 3.6 c |
|||||||||
M06-2X | 0.0 a 10.5 b 8.7 c |
|||||||||
PBEPBE | 0.0 a 2.3 b -0.7 c |
|||||||||
PBEPBEultrafine | 0.0 a 2.3 b -0.7 c |
|||||||||
PBE1PBE | 0.0 a 8.7 b 6.1 c |
|||||||||
HSEh1PBE | 0.0 a 6.9 b 4.4 c |
|||||||||
TPSSh | 0.0 a 7.2 b 4.2 c |
|||||||||
wB97X-D | 0.0 a -16.9 c |
0.0 a 2.2 c |
0.0 a -16.6 c |
0.0 a -1.8 c |
0.0 a -24.4 c |
0.0 a 10.1 b -26.1 c |
0.0 a 1.3 b -1.6 c |
|||
B97D3 | 0.0 a -11.9 b -14.5 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 12.8 b -35.5 c |
0.0 a 33.6 b -2.2 c |
0.0 a 7.8 b -32.7 c |
0.0 a 24.0 b -5.8 c |
0.0 a -8.3 b -45.5 c |
0.0 a -0.9 b -44.3 c |
0.0 a 10.0 b 2.9 c |
||
MP2=FULL | 0.0 a 12.6 b 4.6 c |
|||||||||
MP3 | 0.0 a -0.4 b -2.1 c |
|||||||||
MP3=FULL | 0.0 a 1.3 b -0.6 c |
|||||||||
MP4 | 0.0 a 0.9 b -7.3 c |
|||||||||
MP4=FULL | 0.0 a 3.1 b -5.7 c |
|||||||||
B2PLYP | 0.0 a -5.1 b -10.6 c |
|||||||||
B2PLYP=FULL | 0.0 a -4.4 b -10.2 c |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -4.4 b -10.2 c |
|||||||||
Configuration interaction | CID | 0.0 a 0.1 b -1.8 c |
||||||||
CISD | 0.0 a -0.5 b -3.0 c |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -3.3 b -8.4 c |
||||||||
QCISD(T) | 0.0 a -2.7 b -8.4 c |
|||||||||
QCISD(T)=FULL | 0.0 a -0.8 b -6.8 c |
|||||||||
Coupled Cluster | CCD | 0.0 a -1.5 b -3.4 c |
||||||||
CCSD | NC NC |
|||||||||
CCSD=FULL | 0.0 a -5.3 c |
|||||||||
CCSD(T) | 0.0 a -2.7 b -8.1 c |
|||||||||
CCSD(T)=FULL | 0.0 a -0.7 b -6.5 c |