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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 | CHOCOOH | 298124 | oxo acetic acid | ![]() |
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b | CHOOCHO | 1588674 | diformyl ether | ![]() |
composite | G3 | 0.0 a 5.3 b |
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G3B3 | 0.0 a 5.3 b |
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CBS-Q | 0.0 a 3.9 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -30.5 b |
0.0 a -14.2 b |
0.0 a -14.2 b |
0.0 a 20.9 b |
0.0 a -7.1 b |
0.0 a 5.1 b |
0.0 a 8.3 b |
0.0 a -10.2 b |
0.0 a 4.5 b |
0.0 a 0.4 b |
0.0 a 2.7 b |
0.0 a 5.5 b |
0.0 a 0.0 b |
0.0 a 10.1 b |
0.0 a 1.0 b |
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density functional | BLYP | 0.0 a -43.6 b |
0.0 a -22.5 b |
0.0 a -22.5 b |
0.0 a -5.4 b |
0.0 a -17.0 b |
0.0 a -7.5 b |
0.0 a -0.8 b |
0.0 a -15.6 b |
0.0 a -3.3 b |
0.0 a -10.0 b |
0.0 a -2.8 b |
0.0 a -4.9 b |
0.0 a -5.7 b |
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B1B95 | 0.0 a -39.2 b |
0.0 a -14.3 b |
0.0 a -14.3 b |
0.0 a 9.1 b |
0.0 a -10.3 b |
0.0 a -10.3 b |
0.0 a 5.4 b |
0.0 a -11.2 b |
0.0 a 2.9 b |
0.0 a -1.8 b |
0.0 a 2.5 b |
0.0 a 2.4 b |
0.0 a -0.1 b |
0.0 a 8.6 b |
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B3LYP | 0.0 a -41.9 b |
0.0 a -17.7 b |
0.0 a -17.7 b |
0.0 a 3.8 b |
0.0 a -12.5 b |
0.0 a -2.3 b |
0.0 a 3.6 b |
0.0 a -12.2 b |
0.0 a 1.0 b |
0.0 a -5.3 b |
0.0 a 1.2 b |
0.0 a -0.1 b |
0.0 a -1.8 b |
0.0 a 6.6 b |
0.0 a 0.4 b |
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B3LYPultrafine | 0.0 a -12.5 b |
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B3PW91 | 0.0 a -39.6 b |
0.0 a -13.5 b |
0.0 a -13.5 b |
0.0 a 7.7 b |
0.0 a -9.7 b |
0.0 a 0.8 b |
0.0 a 5.5 b |
0.0 a -10.8 b |
0.0 a 3.3 b |
0.0 a -1.7 b |
0.0 a 3.1 b |
0.0 a 2.3 b |
0.0 a 0.5 b |
|||||
mPW1PW91 | 0.0 a -38.2 b |
0.0 a -12.1 b |
0.0 a -12.1 b |
0.0 a 10.0 b |
0.0 a -8.6 b |
0.0 a 2.2 b |
0.0 a 6.8 b |
0.0 a -10.0 b |
0.0 a 4.3 b |
0.0 a -0.5 b |
0.0 a 4.1 b |
0.0 a 3.5 b |
0.0 a 1.4 b |
0.0 a 9.2 b |
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M06-2X | 0.0 a -38.7 b |
0.0 a -13.2 b |
0.0 a -13.2 b |
0.0 a 11.7 b |
0.0 a -10.5 b |
0.0 a -0.1 b |
0.0 a 5.0 b |
0.0 a -11.4 b |
0.0 a 2.5 b |
0.0 a -3.0 b |
0.0 a 4.1 b |
0.0 a 2.2 b |
0.0 a 0.7 b |
0.0 a 8.5 b |
0.0 a 2.5 b |
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PBEPBE | 0.0 a -38.1 b |
0.0 a -16.7 b |
0.0 a -16.7 b |
0.0 a 0.4 b |
0.0 a -12.7 b |
0.0 a -2.6 b |
0.0 a 3.1 b |
0.0 a -12.7 b |
0.0 a 0.7 b |
0.0 a -4.5 b |
0.0 a 0.9 b |
0.0 a -0.6 b |
0.0 a -1.5 b |
0.0 a 5.9 b |
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HSEh1PBE | 0.0 a -37.9 b |
0.0 a -12.4 b |
0.0 a -12.4 b |
0.0 a 10.0 b |
0.0 a -8.5 b |
0.0 a 2.2 b |
0.0 a -9.7 b |
0.0 a 4.6 b |
0.0 a -0.5 b |
0.0 a 4.5 b |
0.0 a 3.8 b |
0.0 a 1.6 b |
0.0 a 9.8 b |
0.0 a 3.5 b |
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TPSSh | 0.0 a -17.7 b |
0.0 a -3.4 b |
0.0 a -10.4 b |
0.0 a -8.4 b |
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wB97X-D | 0.0 a -11.4 b |
0.0 a -8.8 b |
0.0 a 7.4 b |
0.0 a 4.0 b |
0.0 a 4.6 b |
0.0 a -16.7 b |
0.0 a 1.3 b |
0.0 a 3.1 b |
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B97D3 | 0.0 a -17.4 b |
0.0 a -13.4 b |
0.0 a 2.0 b |
0.0 a -0.3 b |
0.0 a -1.4 b |
0.0 a -0.1 b |
0.0 a -3.1 b |
0.0 a -0.9 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 -41.5 b |
0.0 a -20.7 b |
0.0 a -20.7 b |
0.0 a 7.8 b |
0.0 a -6.3 b |
0.0 a 2.0 b |
0.0 a 7.2 b |
0.0 a -9.6 b |
0.0 a 6.8 b |
0.0 a 1.9 b |
0.0 a 2.5 b |
0.0 a 5.3 b |
0.0 a 3.9 b |
0.0 a 11.1 b |
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MP2=FULL | 0.0 a -41.4 b |
0.0 a -20.7 b |
0.0 a -20.7 b |
0.0 a 7.8 b |
0.0 a -6.4 b |
0.0 a 1.8 b |
0.0 a 6.8 b |
0.0 a -9.1 b |
0.0 a 7.2 b |
0.0 a 1.7 b |
0.0 a 2.5 b |
0.0 a 5.2 b |
0.0 a 2.9 b |
0.0 a 10.6 b |
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MP3 | 0.0 a 0.2 b |
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MP3=FULL | 0.0 a 0.1 b |
0.0 a 11.9 b |
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MP4 | 0.0 a -23.7 b |
0.0 a -7.8 b |
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Configuration interaction | CID | 0.0 a -15.4 b |
0.0 a -15.4 b |
0.0 a 16.2 b |
0.0 a -4.3 b |
0.0 a -7.8 b |
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CISD | 0.0 a -16.8 b |
0.0 a -16.8 b |
0.0 a 14.6 b |
0.0 a -5.2 b |
0.0 a -8.5 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 -18.5 b |
0.0 a -18.5 b |
0.0 a 10.3 b |
0.0 a -4.6 b |
0.0 a 3.0 b |
0.0 a 7.7 b |
0.0 a -7.4 b |
0.0 a 7.1 b |
0.0 a 2.6 b |
0.0 a 2.5 b |
0.0 a 5.7 b |
0.0 a 4.3 b |
0.0 a 11.3 b |
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Coupled Cluster | CCD | 0.0 a -14.4 b |
0.0 a -14.4 b |
0.0 a 15.4 b |
0.0 a -1.6 b |
0.0 a 6.0 b |
0.0 a 10.5 b |
0.0 a -4.9 b |
0.0 a 9.5 b |
0.0 a 5.1 b |
0.0 a 5.0 b |
0.0 a 8.1 b |
0.0 a 6.6 b |
0.0 a 13.6 b |
0.0 a 8.2 b |
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CCSD(T)=FULL | 0.0 a -5.4 b |
0.0 a 5.4 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 27.5 b |
0.0 a -5.3 b |
0.0 a 26.7 b |
0.0 a -2.2 b |
0.0 a 28.0 b |
0.0 a 27.7 b |
0.0 a 0.9 b |
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density functional | B3LYP | 0.0 a 8.5 b |
0.0 a -9.9 b |
0.0 a 8.6 b |
0.0 a -6.2 b |
0.0 a 11.4 b |
0.0 a 10.8 b |
0.0 a -0.2 b |
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PBEPBE | 0.0 a -0.1 b |
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Moller Plesset perturbation | MP2 | 0.0 a 11.1 b |
0.0 a -5.0 b |
0.0 a 11.0 b |
0.0 a -2.2 b |
0.0 a 11.9 b |
0.0 a 11.7 b |
0.0 a 4.8 b |