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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 | CHF2CHF2 | 359353 | 1,1,2,2-tetrafluoroethane | ![]() |
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b | CF3CH2F | 811972 | 1,1,1,2-tetrafluoroethane | ![]() |
composite | G2 | 0.0 a -29.3 b |
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G3 | 0.0 a -28.9 b |
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G3B3 | 0.0 a -27.6 b |
|
CBS-Q | 0.0 a -28.5 b |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -38.2 b |
0.0 a -38.6 b |
0.0 a -38.6 b |
0.0 a -18.5 b |
0.0 a -30.7 b |
0.0 a -30.7 b |
0.0 a -25.0 b |
0.0 a -27.5 b |
0.0 a -27.2 b |
0.0 a -33.3 b |
0.0 a -26.2 b |
0.0 a -29.0 b |
0.0 a -28.5 b |
0.0 a -25.0 b |
0.0 a -28.1 b |
0.0 a -28.2 b |
|
density functional | LSDA | 0.0 a -44.0 b |
0.0 a -34.4 b |
0.0 a -34.7 b |
0.0 a -27.0 b |
0.0 a -30.5 b |
0.0 a -31.0 b |
0.0 a -34.7 b |
0.0 a -33.4 b |
0.0 a -30.0 b |
0.0 a -26.5 b |
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BLYP | 0.0 a -35.8 b |
0.0 a -35.8 b |
0.0 a -21.5 b |
0.0 a -26.6 b |
0.0 a -26.8 b |
0.0 a -18.5 b |
0.0 a -22.9 b |
0.0 a -23.1 b |
0.0 a -27.4 b |
0.0 a -25.3 b |
0.0 a -22.3 b |
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B1B95 | 0.0 a -40.7 b |
0.0 a -39.2 b |
0.0 a -39.2 b |
0.0 a -23.2 b |
0.0 a -30.6 b |
0.0 a -38.3 b |
0.0 a -24.0 b |
0.0 a -27.1 b |
0.0 a -27.4 b |
0.0 a -32.0 b |
0.0 a -29.7 b |
0.0 a -27.2 b |
0.0 a -23.8 b |
|||||
B3LYP | 0.0 a -39.5 b |
0.0 a -37.8 b |
0.0 a -37.8 b |
0.0 a -22.0 b |
0.0 a -28.6 b |
0.0 a -28.8 b |
0.0 a -21.1 b |
0.0 a -24.8 b |
0.0 a -25.1 b |
0.0 a -29.7 b |
0.0 a -21.9 b |
0.0 a -27.3 b |
0.0 a -24.6 b |
0.0 a -20.8 b |
0.0 a -23.2 b |
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B3LYPultrafine | 0.0 a -23.2 b |
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B3PW91 | 0.0 a -40.9 b |
0.0 a -39.0 b |
0.0 a -39.0 b |
0.0 a -23.1 b |
0.0 a -30.2 b |
0.0 a -30.4 b |
0.0 a -23.5 b |
0.0 a -26.5 b |
0.0 a -26.9 b |
0.0 a -31.3 b |
0.0 a -29.0 b |
0.0 a -26.7 b |
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mPW1PW91 | 0.0 a -40.8 b |
0.0 a -39.4 b |
0.0 a -39.4 b |
0.0 a -23.3 b |
0.0 a -30.7 b |
0.0 a -30.9 b |
0.0 a -24.1 b |
0.0 a -27.1 b |
0.0 a -27.5 b |
0.0 a -31.9 b |
0.0 a -29.6 b |
0.0 a -27.4 b |
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M06-2X | 0.0 a -38.5 b |
0.0 a -32.4 b |
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PBEPBE | 0.0 a -41.1 b |
0.0 a -38.3 b |
0.0 a -38.3 b |
0.0 a -24.2 b |
0.0 a -29.6 b |
0.0 a -29.8 b |
0.0 a -22.2 b |
0.0 a -26.0 b |
0.0 a -26.3 b |
0.0 a -30.2 b |
0.0 a -28.5 b |
0.0 a -25.7 b |
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PBEPBEultrafine | 0.0 a -29.6 b |
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PBE1PBE | 0.0 a -31.5 b |
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HSEh1PBE | 0.0 a -39.9 b |
0.0 a -31.2 b |
0.0 a -27.7 b |
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TPSSh | 0.0 a -28.3 b |
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wB97X-D | 0.0 a -39.6 b |
0.0 a -30.7 b |
0.0 a -23.9 b |
0.0 a -27.2 b |
0.0 a -24.9 b |
0.0 a -23.9 b |
0.0 a -27.2 b |
0.0 a -26.2 b |
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B97D3 | 0.0 a -35.5 b |
0.0 a -27.4 b |
0.0 a -20.7 b |
0.0 a -24.4 b |
0.0 a -23.4 b |
0.0 a -21.8 b |
0.0 a -24.2 b |
0.0 a -22.9 b |
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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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -38.9 b |
0.0 a -42.8 b |
0.0 a -42.8 b |
0.0 a -22.9 b |
0.0 a -32.3 b |
0.0 a -32.8 b |
0.0 a -24.5 b |
0.0 a -30.0 b |
0.0 a -29.4 b |
0.0 a -35.8 b |
0.0 a -26.3 b |
0.0 a -32.3 b |
0.0 a -28.7 b |
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MP2=FULL | 0.0 a -39.0 b |
0.0 a -42.8 b |
0.0 a -42.8 b |
0.0 a -23.0 b |
0.0 a -32.8 b |
0.0 a -33.2 b |
0.0 a -25.0 b |
0.0 a -30.3 b |
0.0 a -29.7 b |
0.0 a -37.2 b |
0.0 a -32.5 b |
0.0 a -28.7 b |
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MP3 | 0.0 a -31.6 b |
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MP4 | 0.0 a -40.6 b |
0.0 a -31.1 b |
0.0 a -27.8 b |
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Configuration interaction | CID | 0.0 a -40.7 b |
0.0 a -40.7 b |
0.0 a -20.7 b |
0.0 a -31.4 b |
0.0 a -29.2 b |
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CISD | 0.0 a -40.6 b |
0.0 a -40.6 b |
0.0 a -20.6 b |
0.0 a -31.4 b |
0.0 a -29.2 b |
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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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -39.8 b |
0.0 a -39.8 b |
0.0 a -20.1 b |
0.0 a -30.3 b |
0.0 a -30.4 b |
0.0 a -22.6 b |
0.0 a -28.4 b |
0.0 a -29.9 b |
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QCISD(T) | 0.0 a -31.0 b |
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Coupled Cluster | CCD | 0.0 a -40.9 b |
0.0 a -40.9 b |
0.0 a -20.8 b |
0.0 a -30.9 b |
0.0 a -31.1 b |
0.0 a -23.6 b |
0.0 a -29.0 b |
0.0 a -30.7 b |
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CCSD | 0.0 a -30.7 b |
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CCSD(T) | 0.0 a 16.1 b |
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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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 -5.3 b |
0.0 a -23.2 b |
0.0 a -6.7 b |
0.0 a -22.9 b |
0.0 a -7.4 b |
0.0 a -7.7 b |
0.0 a -28.1 b |
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density functional | B3LYP | 0.0 a -9.5 b |
0.0 a -21.4 b |
0.0 a -8.9 b |
0.0 a -19.9 b |
0.0 a -12.0 b |
0.0 a -12.5 b |
0.0 a -23.6 b |
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PBEPBE | 0.0 a -24.6 b |
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Moller Plesset perturbation | MP2 | 0.0 a -7.5 b |
0.0 a -23.4 b |
0.0 a -7.9 b |
0.0 a -22.5 b |
0.0 a -9.2 b |
0.0 a -9.6 b |
0.0 a -27.7 b |