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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 | CH3CN+ | 75058 | Acetonitrile cation | ![]() |
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b | HCNCH2+ | 157164 | 2H-Azirine cation | ![]() |
composite | G3 | 0.0 a -10.1 b |
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CBS-Q | 0.0 a -14.6 b |
STO-3G | 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 39.1 b |
0.0 a 38.7 b |
0.0 a 37.5 b |
0.0 a 37.9 b |
0.0 a 35.5 b |
0.0 a 36.6 b |
0.0 a 36.3 b |
0.0 a 41.9 b |
0.0 a 35.7 b |
0.0 a 39.9 b |
0.0 a 35.7 b |
0.0 a 35.6 b |
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ROHF | 0.0 a 56.4 b |
0.0 a 56.0 b |
0.0 a 55.3 b |
0.0 a 55.0 b |
0.0 a 52.5 b |
0.0 a 59.0 b |
0.0 a 53.6 b |
0.0 a 57.1 b |
0.0 a 53.5 b |
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density functional | B3LYP | 0.0 a 30.5 b |
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B3PW91 | 0.0 a 26.8 b |
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mPW1PW91 | 0.0 a 25.2 b |
0.0 a 5.5 b |
0.0 a 6.6 b |
0.0 a 6.7 b |
0.0 a 6.3 b |
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M06-2X | 0.0 a 10.7 b |
0.0 a 42.7 b |
0.0 a -8.0 b |
0.0 a -7.9 b |
0.0 a -8.5 b |
0.0 a -5.5 b |
0.0 a -7.3 b |
0.0 a -8.9 b |
0.0 a -4.4 b |
0.0 a -7.4 b |
0.0 a -6.9 b |
0.0 a -7.3 b |
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PBE1PBE | 0.0 a -266.6 b |
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HSEh1PBE | 0.0 a 24.4 b |
0.0 a 5.7 b |
0.0 a 6.7 b |
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TPSSh | 0.0 a 1.3 b |
0.0 a 2.7 b |
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wB97X-D | 0.0 a 4.7 b |
0.0 a 4.6 b |
0.0 a 4.4 b |
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B97D3 | 0.0 a 12.9 b |
0.0 a 13.1 b |
0.0 a 14.4 b |
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STO-3G | 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 -25.8 b |
0.0 a -24.7 b |
0.0 a -26.8 b |
0.0 a -28.1 b |
0.0 a -28.9 b |
0.0 a -29.6 b |
0.0 a -27.9 b |
0.0 a -23.2 b |
0.0 a -30.8 b |
0.0 a -25.6 b |
0.0 a -31.4 b |
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MP2=FULL | 0.0 a -25.1 b |
0.0 a -24.2 b |
0.0 a -26.5 b |
0.0 a -27.6 b |
0.0 a -28.6 b |
0.0 a -25.9 b |
0.0 a -22.9 b |
0.0 a -30.4 b |
0.0 a -25.5 b |
0.0 a -32.8 b |
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MP3 | 0.0 a 0.6 b |
0.0 a -7.9 b |
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MP3=FULL | 0.0 a 1.3 b |
0.0 a -0.2 b |
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MP4 | 0.0 a -8.9 b |
0.0 a -15.1 b |
0.0 a -16.9 b |
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Configuration interaction | CID | 0.0 a 50.8 b |
0.0 a 5.7 b |
0.0 a 3.8 b |
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CISD | 0.0 a 51.2 b |
0.0 a 6.7 b |
0.0 a 4.7 b |
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Coupled Cluster | CCD | 0.0 a 43.7 b |
0.0 a -0.7 b |
0.0 a -0.5 b |
0.0 a -2.2 b |
0.0 a -3.1 b |
0.0 a -4.5 b |
0.0 a -3.7 b |
0.0 a 1.5 b |
0.0 a -4.1 b |
0.0 a -0.0 b |
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CCSD | 0.0 a 4.2 b |
0.0 a 6.6 b |
0.0 a -0.1 b |
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CCSD(T) | 0.0 a -1.7 b |
0.0 a 1.1 b |
0.0 a -6.2 b |
0.0 a -0.3 b |
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CCSD(T)=FULL | 0.0 a -1.2 b |
0.0 a 1.4 b |
0.0 a -0.2 b |
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STO-3G | 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 29.0 b |
0.0 a 31.2 b |
0.0 a 35.5 b |
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Moller Plesset perturbation | MP2 | 0.0 a -36.9 b |
0.0 a -35.2 b |
0.0 a -31.4 b |