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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | CF2ClCF2Cl | 76142 | 1,2-Dichloro-1,1,2,2-tetrafluoroethane | ![]() |
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| b | CF3CFCl2 | 374072 | 1,1-Dichlorotetrafluoroethane | ![]() |
| 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -13.3 b |
0.0 a -11.7 b |
0.0 a -11.6 b |
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| density functional | BLYP | 0.0 a -5.7 b |
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| B3LYP | 0.0 a -6.0 b |
0.0 a -6.2 b |
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| M06-2X | 0.0 a -20.9 b |
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| TPSSh | 0.0 a -8.3 b |
0.0 a -5.9 b |
0.0 a -6.6 b |
0.0 a -7.0 b |
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| wB97X-D | 0.0 a -20.8 b |
0.0 a -10.0 b |
0.0 a -7.3 b |
0.0 a -12.0 b |
0.0 a -7.6 b |
0.0 a -7.3 b |
0.0 a -8.3 b |
0.0 a -7.7 b |
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| B97D3 | 0.0 a -15.7 b |
0.0 a -8.0 b |
0.0 a -6.1 b |
0.0 a -10.2 b |
0.0 a -7.4 b |
0.0 a -6.3 b |
0.0 a -7.1 b |
0.0 a -6.4 b |
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| 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a -11.9 b |
0.0 a -15.7 b |
0.0 a -10.8 b |
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| MP3=FULL | 0.0 a -10.8 b |
0.0 a -5.8 b |
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| 3-21G | 3-21G* | 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-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 -12.0 b |
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| density functional | B3LYP | 0.0 a -6.8 b |
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| PBEPBE | 0.0 a -6.0 b |
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| Moller Plesset perturbation | MP2 | 0.0 a -12.8 b |