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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
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a | CH2CHCONH2 | 79061 | Acrylamide | ![]() |
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b | CH3OCH2CN | 1738369 | Methoxyacetonitrile | ![]() |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -98.6 b |
0.0 a 57.8 b |
0.0 a 57.8 b |
0.0 a 105.0 b |
0.0 a 67.4 b |
0.0 a 81.4 b |
0.0 a 88.8 b |
0.0 a 71.0 b |
0.0 a 82.1 b |
0.0 a 75.1 b |
0.0 a 83.5 b |
0.0 a 80.7 b |
0.0 a 81.7 b |
0.0 a 83.0 b |
0.0 a 87.8 b |
0.0 a 83.7 b |
0.0 a 83.0 b |
0.0 a 305.1 b |
density functional | BLYP | 0.0 a -37.4 b |
0.0 a 71.0 b |
0.0 a 71.0 b |
0.0 a 108.4 b |
0.0 a 79.5 b |
0.0 a 91.4 b |
0.0 a 104.4 b |
0.0 a 89.9 b |
0.0 a 100.8 b |
0.0 a 90.9 b |
0.0 a 96.2 b |
0.0 a 101.1 b |
0.0 a 108.1 b |
0.0 a 101.1 b |
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B1B95 | 0.0 a -34.9 b |
0.0 a 92.6 b |
0.0 a 92.6 b |
0.0 a 134.0 b |
0.0 a 87.2 b |
0.0 a 126.6 b |
0.0 a 108.2 b |
0.0 a 104.0 b |
0.0 a 115.6 b |
0.0 a 107.6 b |
0.0 a 111.3 b |
0.0 a 104.1 b |
0.0 a 110.1 b |
0.0 a 109.5 b |
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B3LYP | 0.0 a -44.5 b |
0.0 a 74.9 b |
0.0 a 74.9 b |
0.0 a 114.3 b |
0.0 a 82.6 b |
0.0 a 95.1 b |
0.0 a 106.1 b |
0.0 a 90.7 b |
0.0 a 102.1 b |
0.0 a 93.7 b |
0.0 a 104.0 b |
0.0 a 98.2 b |
0.0 a 109.1 b |
0.0 a 104.2 b |
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B3LYPultrafine | 0.0 a 82.6 b |
0.0 a 102.6 b |
0.0 a 104.3 b |
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B3PW91 | 0.0 a -35.2 b |
0.0 a 87.5 b |
0.0 a 87.5 b |
0.0 a 124.1 b |
0.0 a 91.8 b |
0.0 a 104.5 b |
0.0 a 113.1 b |
0.0 a 98.5 b |
0.0 a 110.3 b |
0.0 a 103.1 b |
0.0 a 106.1 b |
0.0 a 109.6 b |
0.0 a 114.4 b |
0.0 a 109.6 b |
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mPW1PW91 | 0.0 a -37.2 b |
0.0 a 83.2 b |
0.0 a 88.1 b |
0.0 a 125.3 b |
0.0 a 88.1 b |
0.0 a 100.7 b |
0.0 a 109.6 b |
0.0 a 94.1 b |
0.0 a 110.6 b |
0.0 a 103.6 b |
0.0 a 102.1 b |
0.0 a 110.0 b |
0.0 a 114.8 b |
0.0 a 110.0 b |
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M06-2X | 0.0 a 66.7 b |
0.0 a 69.8 b |
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PBEPBE | 0.0 a -23.2 b |
0.0 a 87.4 b |
0.0 a 87.4 b |
0.0 a 123.9 b |
0.0 a 93.7 b |
0.0 a 106.3 b |
0.0 a 117.1 b |
0.0 a 102.4 b |
0.0 a 114.1 b |
0.0 a 104.9 b |
0.0 a 109.4 b |
0.0 a 113.7 b |
0.0 a 119.1 b |
0.0 a 119.1 b |
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PBEPBEultrafine | 0.0 a 93.7 b |
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PBE1PBE | 0.0 a 94.1 b |
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HSEh1PBE | 0.0 a 89.2 b |
0.0 a 93.9 b |
0.0 a 115.6 b |
0.0 a 111.7 b |
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TPSSh | 0.0 a 76.0 b |
0.0 a 97.4 b |
0.0 a 85.4 b |
0.0 a 93.6 b |
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wB97X-D | 0.0 a 89.0 b |
0.0 a 89.3 b |
0.0 a 110.4 b |
0.0 a 106.4 b |
0.0 a 106.9 b |
0.0 a 110.4 b |
0.0 a 105.6 b |
0.0 a 106.6 b |
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B97D3 | 0.0 a 84.7 b |
0.0 a 89.7 b |
0.0 a 112.7 b |
0.0 a 109.6 b |
0.0 a 109.9 b |
0.0 a 111.2 b |
0.0 a 108.6 b |
0.0 a 110.5 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -145.4 b |
0.0 a 23.1 b |
0.0 a 23.1 b |
0.0 a 62.3 b |
0.0 a 57.3 b |
0.0 a 65.2 b |
0.0 a 65.6 b |
0.0 a 71.8 b |
0.0 a 71.0 b |
0.0 a 70.1 b |
0.0 a 79.6 b |
0.0 a 79.6 b |
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MP2=FULL | 0.0 a 57.6 b |
0.0 a 65.6 b |
0.0 a 77.1 b |
0.0 a 66.6 b |
0.0 a 72.8 b |
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MP3 | 0.0 a 68.6 b |
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MP3=FULL | 0.0 a 68.8 b |
0.0 a 85.9 b |
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B2PLYP | 0.0 a 72.2 b |
0.0 a 93.4 b |
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Configuration interaction | CID | 0.0 a 68.3 b |
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CISD | 0.0 a 68.5 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 39.4 b |
0.0 a 71.7 b |
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Coupled Cluster | CCD | 0.0 a 60.5 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 | cc-pV(T+d)Z | 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 95.9 b |
0.0 a 62.2 b |
0.0 a 97.5 b |
0.0 a 62.5 b |
0.0 a 103.1 b |
0.0 a 103.2 b |
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density functional | B1B95 | 0.0 a 119.3 b |
0.0 a 90.5 b |
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B3LYP | 0.0 a 107.1 b |
0.0 a 80.5 b |
0.0 a 109.3 b |
0.0 a 81.8 b |
0.0 a 116.9 b |
0.0 a 117.2 b |
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Moller Plesset perturbation | MP2 | 0.0 a 50.9 b |
0.0 a 52.5 b |
0.0 a 55.1 b |
0.0 a 57.5 b |
0.0 a 56.8 b |
0.0 a 56.6 b |