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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 | C14H10 | 85018 | Phenanthrene | ![]() |
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b | C14H10 | 120127 | Anthracene | ![]() |
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 27.8 b |
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density functional | BLYP | 0.0 a 16.6 b |
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B3LYP | 0.0 a 20.6 b |
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M06-2X | 0.0 a 27.8 b |
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TPSSh | 0.0 a 20.6 b |
0.0 a 20.8 b |
0.0 a 20.7 b |
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wB97X-D | 0.0 a 28.3 b |
0.0 a 26.9 b |
0.0 a 26.7 b |
0.0 a 26.6 b |
0.0 a 26.7 b |
0.0 a 26.7 b |
0.0 a 26.1 b |
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B97D3 | 0.0 a 20.3 b |
0.0 a 19.2 b |
0.0 a 19.2 b |
0.0 a 19.2 b |
0.0 a 19.4 b |
0.0 a 19.8 b |
0.0 a 19.2 b |
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3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 37.2 b |
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3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | 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 26.4 b |
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density functional | B3LYP | 0.0 a 20.4 b |