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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 | CH3COCl | 75365 | Acetyl Chloride | 0.0 | ![]() |
| b | CH2ClCHO | 107200 | chloroacetaldehyde | ![]() |
| composite | G3B3 | 0.0 a 64.8 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 65.2 b |
0.0 a 50.7 b |
0.0 a 48.4 b |
0.0 a 42.5 b |
0.0 a 52.0 b |
0.0 a 52.2 b |
0.0 a 50.7 b |
0.0 a 51.4 b |
0.0 a 51.5 b |
0.0 a 56.7 b |
0.0 a 51.8 b |
0.0 a 56.0 b |
0.0 a 54.3 b |
0.0 a 60.7 b |
0.0 a 53.8 b |
|
| density functional | BLYP | 0.0 a 99.3 b |
0.0 a 85.0 b |
0.0 a 77.6 b |
0.0 a 75.5 b |
0.0 a 75.4 b |
0.0 a 75.8 b |
0.0 a 72.4 b |
0.0 a 75.9 b |
0.0 a 76.2 b |
0.0 a 77.8 b |
0.0 a 78.6 b |
0.0 a 76.3 b |
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| B1B95 | 0.0 a 82.1 b |
0.0 a 75.2 b |
0.0 a 77.3 b |
0.0 a 69.8 b |
0.0 a 87.4 b |
0.0 a 75.3 b |
0.0 a 77.6 b |
0.0 a 78.0 b |
0.0 a 79.1 b |
0.0 a 80.1 b |
0.0 a 71.4 b |
0.0 a 70.3 b |
|||||
| B3LYP | 0.0 a 89.9 b |
0.0 a 76.6 b |
0.0 a 69.8 b |
0.0 a 67.7 b |
0.0 a 69.7 b |
0.0 a 70.1 b |
0.0 a 67.3 b |
0.0 a 69.7 b |
0.0 a 70.1 b |
0.0 a 72.8 b |
0.0 a 70.1 b |
0.0 a 71.0 b |
0.0 a 69.7 b |
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| B3LYPultrafine | 0.0 a 69.7 b |
0.0 a 69.8 b |
|||||||||||||||
| B3PW91 | 0.0 a 92.0 b |
0.0 a 77.1 b |
0.0 a 70.6 b |
0.0 a 69.1 b |
0.0 a 70.9 b |
0.0 a 71.3 b |
0.0 a 69.1 b |
0.0 a 70.8 b |
0.0 a 71.2 b |
0.0 a 76.7 b |
0.0 a 74.8 b |
0.0 a 72.6 b |
|||||
| mPW1PW91 | 0.0 a 89.8 b |
0.0 a 70.7 b |
0.0 a 68.7 b |
0.0 a 67.4 b |
0.0 a 69.3 b |
0.0 a 66.0 b |
0.0 a 64.0 b |
0.0 a 65.5 b |
0.0 a 70.1 b |
0.0 a 73.2 b |
0.0 a 69.4 b |
0.0 a 67.4 b |
|||||
| M06-2X | 0.0 a 61.8 b |
0.0 a 66.7 b |
0.0 a 69.9 b |
0.0 a 71.6 b |
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| PBEPBE | 0.0 a 103.0 b |
0.0 a 86.5 b |
0.0 a 78.0 b |
0.0 a 78.3 b |
0.0 a 77.6 b |
0.0 a 78.0 b |
0.0 a 75.1 b |
0.0 a 77.6 b |
0.0 a 78.0 b |
0.0 a 80.1 b |
0.0 a 81.0 b |
0.0 a 78.5 b |
|||||
| HSEh1PBE | 0.0 a 76.2 b |
0.0 a 70.6 b |
0.0 a 72.3 b |
||||||||||||||
| TPSSh | 0.0 a 70.8 b |
0.0 a 68.7 b |
0.0 a 73.6 b |
0.0 a 71.7 b |
|||||||||||||
| wB97X-D | 0.0 a 66.2 b |
0.0 a 67.1 b |
0.0 a 65.2 b |
0.0 a 67.6 b |
0.0 a 67.5 b |
0.0 a 65.2 b |
0.0 a 69.3 b |
0.0 a 68.1 b |
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| B97D3 | 0.0 a 84.4 b |
0.0 a 75.8 b |
0.0 a 73.3 b |
0.0 a 76.1 b |
0.0 a 75.4 b |
0.0 a 76.4 b |
0.0 a 76.8 b |
0.0 a 75.4 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 81.2 b |
0.0 a 78.5 b |
0.0 a 68.0 b |
0.0 a 66.4 b |
0.0 a 68.7 b |
0.0 a 69.3 b |
0.0 a 69.6 b |
0.0 a 68.4 b |
0.0 a 73.6 b |
0.0 a 68.8 b |
0.0 a 73.5 b |
0.0 a 70.7 b |
0.0 a 68.9 b |
|||
| MP2=FULL | 0.0 a 78.5 b |
0.0 a 69.2 b |
0.0 a 69.8 b |
0.0 a 68.7 b |
0.0 a 69.9 b |
0.0 a 68.6 b |
0.0 a 75.0 b |
0.0 a 73.8 b |
0.0 a 71.0 b |
||||||||
| MP3 | 0.0 a 61.0 b |
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| MP3=FULL | 0.0 a 61.4 b |
0.0 a 61.1 b |
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| MP4 | 0.0 a 67.4 b |
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| B2PLYP | 0.0 a 72.8 b |
0.0 a 75.1 b |
0.0 a 75.1 b |
0.0 a 69.0 b |
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| Configuration interaction | CID | 0.0 a 59.1 b |
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| CISD | 0.0 a 59.6 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-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 64.7 b |
0.0 a 61.0 b |
0.0 a 61.2 b |
0.0 a 60.2 b |
0.0 a 61.6 b |
0.0 a 60.1 b |
0.0 a 65.3 b |
0.0 a 62.1 b |
||||||||
| Coupled Cluster | CCD | 0.0 a 59.4 b |
|||||||||||||||
| CCSD | 0.0 a 60.1 b |
0.0 a 61.2 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-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 37.1 b |
0.0 a 48.9 b |
0.0 a 36.7 b |
0.0 a 50.0 b |
0.0 a 40.1 b |
0.0 a 40.5 b |
0.0 a 54.0 b |
||
| density functional | B3LYP | 0.0 a 62.7 b |
0.0 a 66.1 b |
0.0 a 60.9 b |
0.0 a 66.2 b |
0.0 a 66.2 b |
0.0 a 66.9 b |
0.0 a 70.3 b |
||
| PBEPBE | 0.0 a 77.6 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 60.0 b |
0.0 a 67.2 b |
0.0 a 58.0 b |
0.0 a 66.7 b |
0.0 a 64.2 b |
0.0 a 64.2 b |
0.0 a 70.0 b |