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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 | C6H5NH2 | 62533 | aniline | ![]() |
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| b | C6H7N | 109068 | 2-Methylpyridine | ![]() |
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 3.6 b |
0.0 a 3.9 b |
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| density functional | BLYP | 0.0 a -15.3 b |
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| B3LYP | 0.0 a 11.2 b |
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| M06-2X | 0.0 a 11.9 b |
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| PBE1PBE | 0.0 a -8.3 b |
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| HSEh1PBE | 0.0 a -8.4 b |
0.0 a 9.9 b |
0.0 a 14.4 b |
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| TPSSh | 0.0 a -18.2 b |
0.0 a -1.0 b |
0.0 a -4.9 b |
0.0 a 3.5 b |
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| wB97X-D | 0.0 a 12.4 b |
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| B97D3 | 0.0 a 7.0 b |
0.0 a 7.6 b |
0.0 a 13.0 b |
0.0 a 12.2 b |
0.0 a 11.4 b |
0.0 a 14.2 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-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a -14.6 b |
0.0 a -6.3 b |
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| B2PLYP | 0.0 a -14.9 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-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 3.7 b |
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| density functional | B3LYP | 0.0 a 12.4 b |
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| PBEPBE | 0.0 a 15.2 b |
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| Moller Plesset perturbation | MP2 | 0.0 a 13.4 b |