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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 | C6H5CH2CH3 | 100414 | Ethylbenzene | ![]() |
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b | CH3C6H4CH3 | 106423 | paraxylene | ![]() |
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c | CH3C6H4CH3 | 108383 | meta-xylene | ![]() |
3-21G | 3-21G* | 6-31G* | 6-31+G** | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
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hartree fock | HF | 0.0 a -11.1 c |
0.0 a -10.2 c |
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density functional | BLYP | 0.0 a -16.0 b |
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B3LYP | 0.0 a -13.1 c |
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M06-2X | 0.0 a -9.6 b -5.3 c |
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HSEh1PBE | 0.0 a -15.7 c |
0.0 a -14.5 c |
0.0 a -15.0 c |
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TPSSh | 0.0 a -14.7 c |
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wB97X-D | 0.0 a -11.4 b |
0.0 a -11.0 b |
0.0 a -11.4 b |
0.0 a -14.7 c |
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B97D3 | 0.0 a -8.7 c |
0.0 a -13.4 b -13.9 c |
0.0 a -14.3 b -14.6 c |
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3-21G | 3-21G* | 6-31G* | 6-31+G** | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -15.1 c |
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B2PLYP | 0.0 a -14.6 c |
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3-21G | 3-21G* | 6-31G* | 6-31+G** | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | 0.0 a -10.6 c |
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density functional | PBEPBE | 0.0 a -15.6 b -15.7 c |
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Moller Plesset perturbation | MP2 | 0.0 a -12.7 b |