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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 | CH3CF3 | 420462 | Ethane, 1,1,1-trifluoro- | ![]() |
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| b | CHF2CH2F | 430660 | Ethane, 1,1,2-trifluoro | ![]() |
| composite | G3 | 0.0 a 89.0 b |
|---|---|---|
| G3B3 | 0.0 a 86.2 b |
|
| CBS-Q | 0.0 a 88.5 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 87.7 b |
0.0 a 108.5 b |
0.0 a 108.5 b |
0.0 a 70.6 b |
0.0 a 94.9 b |
0.0 a 94.4 b |
0.0 a 79.4 b |
0.0 a 86.8 b |
0.0 a 85.0 b |
0.0 a 96.5 b |
0.0 a 84.7 b |
0.0 a 80.5 b |
0.0 a 89.2 b |
0.0 a 85.9 b |
0.0 a 76.4 b |
0.0 a 83.3 b |
0.0 a 83.6 b |
| density functional | BLYP | 0.0 a 101.3 b |
0.0 a 107.7 b |
0.0 a 107.7 b |
0.0 a 80.4 b |
0.0 a 89.9 b |
0.0 a 89.7 b |
0.0 a 69.8 b |
0.0 a 82.4 b |
0.0 a 81.6 b |
0.0 a 88.4 b |
0.0 a 86.5 b |
0.0 a 77.7 b |
0.0 a 66.7 b |
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| B1B95 | 0.0 a 94.8 b |
0.0 a 125.4 b |
0.0 a 125.4 b |
0.0 a 100.1 b |
0.0 a 97.9 b |
0.0 a 122.0 b |
0.0 a 95.4 b |
0.0 a 105.1 b |
0.0 a 104.4 b |
0.0 a 109.9 b |
0.0 a 107.5 b |
0.0 a 86.6 b |
0.0 a 77.6 b |
0.0 a 82.3 b |
||||
| B3LYP | 0.0 a 97.8 b |
0.0 a 109.9 b |
0.0 a 109.9 b |
0.0 a 79.9 b |
0.0 a 92.9 b |
0.0 a 92.7 b |
0.0 a 73.9 b |
0.0 a 85.0 b |
0.0 a 84.2 b |
0.0 a 91.8 b |
0.0 a 77.4 b |
0.0 a 75.8 b |
0.0 a 89.1 b |
0.0 a 81.3 b |
0.0 a 71.0 b |
0.0 a 76.3 b |
||
| B3LYPultrafine | 0.0 a 93.0 b |
0.0 a 81.3 b |
0.0 a 76.3 b |
|||||||||||||||
| B3PW91 | 0.0 a 100.8 b |
0.0 a 113.4 b |
0.0 a 113.4 b |
0.0 a 82.8 b |
0.0 a 96.8 b |
0.0 a 96.6 b |
0.0 a 79.1 b |
0.0 a 88.4 b |
0.0 a 87.8 b |
0.0 a 95.4 b |
0.0 a 92.5 b |
0.0 a 85.2 b |
0.0 a 75.7 b |
|||||
| mPW1PW91 | 0.0 a 99.9 b |
0.0 a 108.3 b |
0.0 a 114.1 b |
0.0 a 83.2 b |
0.0 a 92.8 b |
0.0 a 92.6 b |
0.0 a 75.5 b |
0.0 a 84.6 b |
0.0 a 88.9 b |
0.0 a 96.7 b |
0.0 a 88.4 b |
0.0 a 86.6 b |
0.0 a 77.0 b |
|||||
| M06-2X | 0.0 a 111.0 b |
0.0 a 99.9 b |
||||||||||||||||
| PBEPBE | 0.0 a 106.4 b |
0.0 a 114.7 b |
0.0 a 114.7 b |
0.0 a 87.7 b |
0.0 a 97.6 b |
0.0 a 97.4 b |
0.0 a 78.7 b |
0.0 a 89.9 b |
0.0 a 89.2 b |
0.0 a 95.3 b |
0.0 a 93.9 b |
0.0 a 85.5 b |
0.0 a 75.3 b |
|||||
| PBEPBEultrafine | 0.0 a 97.7 b |
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| PBE1PBE | 0.0 a 99.8 b |
|||||||||||||||||
| HSEh1PBE | 0.0 a 115.4 b |
0.0 a 99.1 b |
0.0 a 81.2 b |
0.0 a 87.6 b |
||||||||||||||
| TPSSh | 0.0 a 91.9 b |
0.0 a 73.2 b |
0.0 a 90.2 b |
0.0 a 79.2 b |
||||||||||||||
| wB97X-D | 0.0 a 114.1 b |
0.0 a 97.9 b |
0.0 a 80.0 b |
0.0 a 88.4 b |
0.0 a 81.4 b |
0.0 a 102.7 b |
0.0 a 86.2 b |
0.0 a 82.5 b |
||||||||||
| B97D3 | 0.0 a 108.4 b |
0.0 a 91.7 b |
0.0 a 73.9 b |
0.0 a 77.2 b |
0.0 a 76.1 b |
0.0 a 80.8 b |
0.0 a 76.1 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 | ||
| Moller Plesset perturbation | MP2 | 0.0 a 89.5 b |
0.0 a 118.3 b |
0.0 a 118.3 b |
0.0 a 81.3 b |
0.0 a 102.0 b |
0.0 a 101.5 b |
0.0 a 81.8 b |
0.0 a 97.4 b |
0.0 a 93.9 b |
0.0 a 105.8 b |
0.0 a 85.7 b |
0.0 a 100.0 b |
0.0 a 96.7 b |
0.0 a 86.0 b |
|||
| MP2=FULL | 0.0 a 102.8 b |
0.0 a 102.4 b |
0.0 a 82.6 b |
0.0 a 97.9 b |
0.0 a 94.3 b |
0.0 a 91.3 b |
||||||||||||
| MP3 | 0.0 a 97.9 b |
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| MP3=FULL | 0.0 a 98.7 b |
0.0 a 80.6 b |
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| B2PLYP | 0.0 a 96.5 b |
0.0 a 84.9 b |
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| Configuration interaction | CID | 0.0 a 97.7 b |
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| CISD | 0.0 a 98.0 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 | ||
| Quadratic configuration interaction | QCISD | 0.0 a 110.8 b |
0.0 a 95.1 b |
0.0 a 76.4 b |
0.0 a 87.6 b |
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| Coupled Cluster | CCD | 0.0 a 96.4 b |
||||||||||||||||
| CCSD(T) | 0.0 a 98.1 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 40.0 b |
0.0 a 74.7 b |
0.0 a 43.9 b |
0.0 a 76.1 b |
0.0 a 45.6 b |
0.0 a 46.2 b |
0.0 a 84.1 b |
||
| density functional | B3LYP | 0.0 a 51.3 b |
0.0 a 74.5 b |
0.0 a 52.1 b |
0.0 a 73.7 b |
0.0 a 58.3 b |
0.0 a 59.1 b |
0.0 a 78.2 b |
||
| PBEPBE | 0.0 a 82.4 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 47.3 b |
0.0 a 80.4 b |
0.0 a 50.1 b |
0.0 a 81.2 b |
0.0 a 53.5 b |
0.0 a 54.0 b |
0.0 a 88.0 b |