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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 | C3H7NO | 68122 | dimethylformamide | ![]() |
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| b | C3H7NO | 79050 | Propanamide | ![]() |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -29.7 b |
0.0 a -61.6 b |
0.0 a -61.6 b |
0.0 a -79.6 b |
0.0 a -55.9 b |
0.0 a -69.2 b |
0.0 a -70.8 b |
0.0 a -60.3 b |
0.0 a -68.9 b |
0.0 a -64.8 b |
0.0 a -69.5 b |
0.0 a -65.7 b |
0.0 a -69.0 b |
0.0 a -74.3 b |
0.0 a -70.3 b |
| density functional | BLYP | 0.0 a -4.0 b |
0.0 a -37.9 b |
0.0 a -37.9 b |
0.0 a -49.0 b |
0.0 a -31.8 b |
0.0 a -43.4 b |
0.0 a -51.9 b |
0.0 a -44.2 b |
0.0 a -51.8 b |
0.0 a -39.6 b |
0.0 a -45.3 b |
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| B1B95 | 0.0 a -13.4 b |
0.0 a -50.4 b |
0.0 a -50.4 b |
0.0 a -61.8 b |
0.0 a -34.3 b |
0.0 a -54.1 b |
0.0 a -59.7 b |
0.0 a -50.8 b |
0.0 a -59.1 b |
0.0 a -51.1 b |
0.0 a -54.7 b |
0.0 a -50.3 b |
0.0 a -55.1 b |
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| B3LYP | 0.0 a -10.6 b |
0.0 a -46.2 b |
0.0 a -58.2 b |
0.0 a -39.2 b |
0.0 a -50.8 b |
0.0 a -49.4 b |
0.0 a -57.5 b |
0.0 a -47.4 b |
0.0 a -58.8 b |
0.0 a -52.3 b |
0.0 a -61.8 b |
0.0 a -59.3 b |
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| B3LYPultrafine | 0.0 a -39.2 b |
0.0 a -59.4 b |
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| B3PW91 | 0.0 a -14.7 b |
0.0 a -63.0 b |
0.0 a -44.1 b |
0.0 a -55.6 b |
0.0 a -60.8 b |
0.0 a -52.3 b |
0.0 a -60.5 b |
0.0 a -52.5 b |
0.0 a -55.5 b |
0.0 a -60.7 b |
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| mPW1PW91 | 0.0 a -64.8 b |
0.0 a -40.7 b |
0.0 a -52.5 b |
0.0 a -57.8 b |
0.0 a -48.5 b |
0.0 a -61.5 b |
0.0 a -54.2 b |
0.0 a -51.8 b |
0.0 a -62.0 b |
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| M06-2X | 0.0 a -47.6 b |
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| PBEPBE | 0.0 a -6.9 b |
0.0 a -44.3 b |
0.0 a -44.3 b |
0.0 a -54.6 b |
0.0 a -37.0 b |
0.0 a -48.5 b |
0.0 a -56.2 b |
0.0 a -47.5 b |
0.0 a -55.5 b |
0.0 a -45.4 b |
0.0 a -49.0 b |
0.0 a -55.8 b |
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| PBE1PBE | 0.0 a -45.6 b |
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| HSEh1PBE | 0.0 a -54.1 b |
0.0 a -44.9 b |
0.0 a -62.2 b |
0.0 a -61.9 b |
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| TPSSh | 0.0 a -31.1 b |
0.0 a -47.5 b |
0.0 a -38.1 b |
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| wB97X-D | 0.0 a -46.1 b |
0.0 a -62.4 b |
0.0 a -61.7 b |
0.0 a -62.4 b |
0.0 a -61.1 b |
0.0 a -62.3 b |
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| B97D3 | 0.0 a -54.7 b |
0.0 a -55.2 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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a -18.3 b |
0.0 a -52.0 b |
0.0 a -51.9 b |
0.0 a -67.9 b |
0.0 a -48.2 b |
0.0 a -56.1 b |
0.0 a -58.0 b |
0.0 a -63.8 b |
0.0 a -57.9 b |
0.0 a -62.0 b |
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| MP2=FULL | 0.0 a -47.9 b |
0.0 a -56.0 b |
0.0 a -60.2 b |
0.0 a -58.5 b |
0.0 a -64.2 b |
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| MP3 | 0.0 a -55.3 b |
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| MP3=FULL | 0.0 a -55.0 b |
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| B2PLYP | 0.0 a -42.1 b |
0.0 a -59.0 b |
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| Configuration interaction | CID | 0.0 a -54.2 b |
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| CISD | 0.0 a -53.5 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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a -42.0 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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-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 -55.6 b |
0.0 a -80.4 b |
0.0 a -58.9 b |
0.0 a -83.6 b |
0.0 a -70.4 b |
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| density functional | B3LYP | 0.0 a -58.5 b |
0.0 a -42.6 b |
0.0 a -59.9 b |
0.0 a -45.6 b |
0.0 a -62.2 b |
0.0 a -62.0 b |
0.0 a -59.0 b |
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| PBEPBE | 0.0 a -57.1 b |
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| Moller Plesset perturbation | MP2 | 0.0 a -65.4 b |
0.0 a -52.0 b |
0.0 a -65.5 b |
0.0 a -53.0 b |
0.0 a -65.8 b |
0.0 a -65.9 b |
0.0 a -63.1 b |