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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 | C6H5CH3 | 108883 | toluene | ![]() |
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b | C7H8 | 121460 | Norbornadiene | ![]() |
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c | C7H8 | 278068 | Quadricyclane | ![]() |
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d | C7H8 | 544252 | cycloheptatriene | ![]() |
composite | G2 | 0.0 a 192.1 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 147.9 b |
0.0 a 265.8 b |
0.0 a 234.8 b |
0.0 a 235.0 b |
0.0 a 237.3 b |
0.0 a 232.4 b |
0.0 a 232.8 b |
0.0 a 236.9 b |
0.0 a 234.0 b |
0.0 a 237.7 b |
0.0 a 237.7 b |
0.0 a 237.8 b |
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density functional | BLYP | 0.0 a 205.1 b |
0.0 a 205.1 b |
0.0 a 258.3 b |
0.0 a 242.6 b |
0.0 a 241.5 b |
0.0 a 241.7 b |
0.0 a 241.5 b |
0.0 a 240.0 b |
0.0 a 246.8 b |
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B1B95 | 0.0 a 151.8 b |
0.0 a 162.9 b |
0.0 a 162.9 b |
0.0 a 220.0 b |
0.0 a 197.1 b |
0.0 a 202.3 b |
0.0 a 202.4 b |
0.0 a 199.0 b |
0.0 a 198.6 b |
0.0 a 199.3 b |
0.0 a 197.4 b |
0.0 a 195.5 b |
0.0 a 197.9 b |
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B3LYP | 0.0 a 170.5 b |
0.0 a 200.2 b |
0.0 a 200.2 b |
0.0 a 254.7 b |
0.0 a 236.4 b |
0.0 a 235.6 b |
0.0 a 236.1 b |
0.0 a 235.3 b |
0.0 a 234.7 b |
0.0 a 234.9 b |
0.0 a 239.6 b |
0.0 a 230.7 b |
0.0 a 240.9 b |
0.0 a 240.8 b |
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B3LYPultrafine | 0.0 a 240.7 b |
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B3PW91 | 0.0 a 177.0 b |
0.0 a 177.0 b |
0.0 a 234.1 b |
0.0 a 215.9 b |
0.0 a 215.3 b |
0.0 a 215.1 b |
0.0 a 213.2 b |
0.0 a 212.8 b |
0.0 a 214.2 b |
0.0 a 218.3 b |
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mPW1PW91 | 0.0 a 155.8 b |
0.0 a 166.1 b |
0.0 a 171.9 b |
0.0 a 229.7 b |
0.0 a 205.3 b |
0.0 a 204.8 b |
0.0 a 204.8 b |
0.0 a 202.8 b |
0.0 a 208.1 b |
0.0 a 209.4 b |
0.0 a 200.2 b |
0.0 a 208.0 b |
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M06-2X | 0.0 a 174.4 b |
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PBEPBE | 0.0 a 171.8 b |
0.0 a 171.9 b |
0.0 a 230.1 b |
0.0 a 213.8 b |
0.0 a 213.0 b |
0.0 a 212.5 b |
0.0 a 210.5 b |
0.0 a 209.9 b |
0.0 a 210.8 b |
0.0 a 214.8 b |
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PBEPBEultrafine | 0.0 a 213.8 b |
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PBE1PBE | 0.0 a 207.3 b |
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HSEh1PBE | 0.0 a 173.3 b |
0.0 a 211.9 b |
0.0 a 211.3 b |
0.0 a 214.5 b |
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TPSSh | 0.0 a 212.6 b |
0.0 a 211.6 b |
0.0 a 210.6 b |
0.0 a 214.4 b |
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wB97X-D | 0.0 a 174.8 b |
0.0 a 209.7 b |
0.0 a 209.2 b |
0.0 a 206.8 b |
0.0 a 210.9 b |
0.0 a 209.2 b |
0.0 a 210.3 b |
0.0 a 210.2 b |
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B97D3 | 0.0 a 235.8 b |
0.0 a 237.0 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 181.0 b |
0.0 a 181.0 b |
0.0 a 230.4 b |
0.0 a 201.9 b |
0.0 a 192.5 b |
0.0 a 189.4 b |
0.0 a 191.8 b |
0.0 a 189.7 b |
0.0 a 194.2 b |
0.0 a 199.3 b |
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MP2=FULL | 0.0 a 180.7 b |
0.0 a 180.7 b |
0.0 a 229.9 b |
0.0 a 200.4 b |
0.0 a 188.3 b |
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MP3 | 0.0 a 196.5 b |
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MP3=FULL | 0.0 a 195.2 b |
0.0 a 197.8 b |
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B2PLYP | 0.0 a 222.4 b |
0.0 a 224.8 b |
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Configuration interaction | CID | 0.0 a 183.0 b |
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CISD | 0.0 a 182.9 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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 165.4 b |
0.0 a 165.4 b |
0.0 a 216.5 b |
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Coupled Cluster | CCD | 0.0 a 165.6 b |
0.0 a 165.6 b |
0.0 a 216.8 b |
0.0 a 193.4 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) | 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 246.1 b |
0.0 a 218.9 b |
0.0 a 258.6 b |
0.0 a 257.7 b |
0.0 a 238.4 b |
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density functional | B3LYP | 0.0 a 240.8 b |
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PBEPBE | 0.0 a 214.7 b |
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Moller Plesset perturbation | MP2 | 0.0 a 207.5 b |
0.0 a 173.1 b |
0.0 a 197.9 b |
0.0 a 215.7 b |
0.0 a 214.8 b |
0.0 a 198.3 b |