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 |
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a | CH3OO | 2143580 | methylperoxy radical | ||
b | CH2OOH | 9000344 | CH2OOH radical |
composite | CBS-Q | 0.0 a 49.0 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) | 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 165.5 b |
0.0 a 90.0 b |
0.0 a 90.0 b |
0.0 a 82.8 b |
0.0 a 89.2 b |
0.0 a 76.4 b |
0.0 a 71.4 b |
0.0 a 89.5 b |
0.0 a 73.3 b |
0.0 a 76.5 b |
0.0 a 72.2 b |
0.0 a 75.9 b |
0.0 a 71.3 b |
0.0 a 71.2 b |
0.0 a 70.3 b |
0.0 a 70.2 b |
|
ROHF | 0.0 a 80.1 b |
0.0 a 80.1 b |
0.0 a 73.2 b |
0.0 a 73.7 b |
0.0 a 60.8 b |
0.0 a 81.8 b |
0.0 a 73.8 b |
0.0 a 57.5 b |
0.0 a 60.5 b |
0.0 a 52.7 b |
0.0 a 53.5 b |
0.0 a 51.1 b |
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density functional | LSDA | 0.0 a 130.3 b |
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BLYP | 0.0 a 132.6 b |
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B1B95 | 0.0 a 78.1 b |
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B3LYP | 0.0 a 136.6 b |
0.0 a 80.6 b |
0.0 a 69.8 b |
0.0 a 78.7 b |
0.0 a 63.1 b |
0.0 a 67.5 b |
0.0 a 67.1 b |
0.0 a 58.0 b |
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B3LYPultrafine | 0.0 a 80.6 b |
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B3PW91 | 0.0 a 142.2 b |
0.0 a 80.5 b |
0.0 a 69.4 b |
0.0 a 62.2 b |
0.0 a 79.7 b |
0.0 a 63.5 b |
0.0 a 67.0 b |
0.0 a 67.7 b |
0.0 a 58.8 b |
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mPW1PW91 | 0.0 a 143.2 b |
0.0 a 76.7 b |
0.0 a 76.7 b |
0.0 a 80.9 b |
0.0 a 69.5 b |
0.0 a 62.4 b |
0.0 a 80.3 b |
0.0 a 64.0 b |
0.0 a 67.2 b |
0.0 a 68.0 b |
0.0 a 59.5 b |
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PBEPBE | 0.0 a 139.8 b |
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TPSSh | 0.0 a 85.2 b |
0.0 a 66.5 b |
0.0 a 72.5 b |
0.0 a 64.5 b |
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wB97X-D | 0.0 a -39.2 b |
0.0 a 82.5 b |
0.0 a 64.4 b |
0.0 a 66.5 b |
0.0 a 64.2 b |
0.0 a 64.4 b |
0.0 a 62.7 b |
0.0 a 61.0 b |
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B97D3 | 0.0 a -51.2 b |
0.0 a -77.2 b |
0.0 a -85.8 b |
0.0 a -83.7 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 150.9 b |
0.0 a 52.0 b |
0.0 a 43.7 b |
0.0 a 57.5 b |
0.0 a 38.8 b |
0.0 a 40.9 b |
0.0 a 35.1 b |
0.0 a 42.1 b |
0.0 a 30.6 b |
0.0 a 29.4 b |
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MP2=FULL | 0.0 a 151.1 b |
0.0 a 52.0 b |
0.0 a 43.8 b |
0.0 a 34.8 b |
0.0 a 57.5 b |
0.0 a 38.9 b |
0.0 a 43.1 b |
0.0 a 42.3 b |
0.0 a 31.7 b |
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MP3=FULL | 0.0 a 61.1 b |
0.0 a 46.8 b |
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MP4 | 0.0 a 67.3 b |
0.0 a 52.0 b |
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B2PLYP | 0.0 a 56.3 b |
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Configuration interaction | CID | 0.0 a 67.1 b |
0.0 a 71.0 b |
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CISD | 0.0 a 71.4 b |
0.0 a 74.5 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) | 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 84.0 b |
0.0 a 84.0 b |
0.0 a 78.8 b |
0.0 a 70.8 b |
0.0 a 63.6 b |
0.0 a 81.1 b |
0.0 a 64.1 b |
0.0 a 66.7 b |
0.0 a 66.2 b |
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QCISD(T) | 0.0 a 74.1 b |
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Coupled Cluster | CCD | 0.0 a 49.0 b |
0.0 a 60.7 b |
0.0 a 53.5 b |
0.0 a 46.3 b |
0.0 a 65.6 b |
0.0 a 49.6 b |
0.0 a 51.4 b |
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CCSD | 0.0 a 73.9 b |
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CCSD(T) | 0.0 a 73.8 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 87.3 b |
0.0 a 87.4 b |
0.0 a 87.3 b |
0.0 a 85.9 b |
0.0 a 84.2 b |
0.0 a 84.3 b |
0.0 a 70.2 b |
||
density functional | B3LYP | 0.0 a 71.2 b |
0.0 a 72.1 b |
0.0 a 56.6 b |
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Moller Plesset perturbation | MP2 | 0.0 a 43.6 b |
0.0 a 44.4 b |
0.0 a 29.0 b |