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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 | C5H6S | 554143 | Thiophene, 2-methyl- | ![]() |
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b | C5H6S | 616444 | Thiophene, 3-methyl- | ![]() |
composite | G1 | 0.0 a 0.0 b |
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G2MP2 | 0.0 a -0.3 b |
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G3B3 | 0.0 a 0.1 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 0.5 b |
0.0 a 5.1 b |
0.0 a 0.8 b |
0.0 a 3.4 b |
0.0 a 0.2 b |
0.0 a 0.3 b |
0.0 a 0.4 b |
0.0 a 0.4 b |
0.0 a 0.4 b |
0.0 a -0.2 b |
0.0 a -0.1 b |
0.0 a 0.5 b |
0.0 a 0.4 b |
0.0 a -0.0 b |
0.0 a 0.3 b |
0.0 a -0.0 b |
0.0 a -0.1 b |
density functional | LSDA | 0.0 a 1.6 b |
0.0 a 6.0 b |
0.0 a 1.5 b |
0.0 a 3.6 b |
0.0 a 0.0 b |
0.0 a 0.2 b |
0.0 a 0.3 b |
0.0 a 0.6 b |
0.0 a 0.7 b |
0.0 a 0.1 b |
0.0 a 0.5 b |
0.0 a 0.3 b |
0.0 a 0.5 b |
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BLYP | 0.0 a 1.5 b |
0.0 a 5.1 b |
0.0 a 3.0 b |
0.0 a -0.0 b |
0.0 a 0.1 b |
0.0 a 0.3 b |
0.0 a 0.6 b |
0.0 a 0.3 b |
0.0 a 0.5 b |
0.0 a 0.4 b |
0.0 a 0.4 b |
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B1B95 | 0.0 a 1.2 b |
0.0 a 1.4 b |
0.0 a 3.5 b |
0.0 a 0.1 b |
0.0 a 0.2 b |
0.0 a 0.4 b |
0.0 a 0.3 b |
0.0 a 0.4 b |
0.0 a -0.0 b |
0.0 a 0.5 b |
0.0 a 0.1 b |
0.0 a 0.3 b |
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B3LYP | 0.0 a 1.2 b |
0.0 a 5.0 b |
0.0 a 1.1 b |
0.0 a 3.0 b |
0.0 a -0.2 b |
0.0 a -0.0 b |
0.0 a 0.1 b |
0.0 a 0.3 b |
0.0 a 0.4 b |
0.0 a -0.0 b |
0.0 a -0.0 b |
0.0 a 0.7 b |
0.0 a 0.3 b |
0.0 a 0.1 b |
0.0 a 0.2 b |
0.0 a 0.1 b |
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B3LYPultrafine | 0.0 a -0.1 b |
0.0 a 0.0 b |
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B3PW91 | 0.0 a 1.3 b |
0.0 a 5.4 b |
0.0 a 1.3 b |
0.0 a 3.4 b |
0.0 a 0.0 b |
0.0 a 0.2 b |
0.0 a 0.3 b |
0.0 a 0.5 b |
0.0 a 0.6 b |
0.0 a -0.0 b |
0.0 a 0.5 b |
0.0 a 0.2 b |
0.0 a 0.4 b |
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mPW1PW91 | 0.0 a 1.2 b |
0.0 a 5.4 b |
0.0 a 1.3 b |
0.0 a 3.4 b |
0.0 a 0.0 b |
0.0 a 0.2 b |
0.0 a 0.3 b |
0.0 a 0.4 b |
0.0 a 0.5 b |
0.0 a -0.1 b |
0.0 a 0.5 b |
0.0 a 0.1 b |
0.0 a 0.3 b |
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M06-2X | 0.0 a 0.5 b |
0.0 a -0.2 b |
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PBEPBE | 0.0 a 1.6 b |
0.0 a 5.6 b |
0.0 a 1.5 b |
0.0 a 3.5 b |
0.0 a 0.2 b |
0.0 a 0.3 b |
0.0 a 0.4 b |
0.0 a 0.6 b |
0.0 a 0.7 b |
0.0 a 0.2 b |
0.0 a 0.6 b |
0.0 a 0.3 b |
0.0 a 0.4 b |
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PBEPBEultrafine | 0.0 a 0.2 b |
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PBE1PBE | 0.0 a 0.0 b |
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HSEh1PBE | 0.0 a 5.5 b |
0.0 a 0.1 b |
0.0 a 0.3 b |
0.0 a 0.1 b |
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TPSSh | 0.0 a 0.2 b |
0.0 a 0.5 b |
0.0 a 0.2 b |
0.0 a 0.3 b |
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wB97X-D | 0.0 a 0.6 b |
0.0 a -0.5 b |
0.0 a -0.1 b |
0.0 a 0.0 b |
0.0 a 0.3 b |
0.0 a -0.1 b |
0.0 a -0.1 b |
0.0 a -0.1 b |
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B97D3 | 0.0 a 5.4 b |
0.0 a 0.6 b |
0.0 a 0.8 b |
0.0 a 1.0 b |
0.0 a 0.7 b |
0.0 a 1.3 b |
0.0 a 0.8 b |
0.0 a 0.8 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 0.8 b |
0.0 a 4.4 b |
0.0 a 0.8 b |
0.0 a 2.8 b |
0.0 a 0.7 b |
0.0 a 0.6 b |
0.0 a 0.3 b |
0.0 a 0.0 b |
0.0 a 0.1 b |
0.0 a 0.1 b |
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MP2=FULL | 0.0 a 0.9 b |
0.0 a 0.3 b |
0.0 a 0.0 b |
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MP3 | 0.0 a 0.2 b |
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MP3=FULL | 0.0 a 0.3 b |
0.0 a 0.3 b |
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B2PLYP | 0.0 a 0.1 b |
0.0 a 0.1 b |
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B2PLYP=FULLultrafine | 0.0 a 0.2 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 2.2 b |
0.0 a -0.6 b |
0.0 a 1.9 b |
0.0 a -0.0 b |
0.0 a 0.8 b |
0.0 a 0.7 b |
0.0 a -0.3 b |
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density functional | B1B95 | 0.0 a 1.8 b |
0.0 a -0.7 b |
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B3LYP | 0.0 a 1.5 b |
0.0 a -0.8 b |
0.0 a 1.6 b |
0.0 a -0.4 b |
0.0 a 0.0 b |
0.0 a -0.1 b |
0.0 a -0.2 b |
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PBEPBE | 0.0 a -0.0 b |
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Moller Plesset perturbation | MP2 | 0.0 a 1.3 b |
0.0 a -0.9 b |
0.0 a 0.4 b |
0.0 a -0.3 b |
0.0 a 0.7 b |
0.0 a 0.4 b |
0.0 a -0.4 b |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 0.0 b |
0.0 a 0.1 b |
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MP2FC// B3LYP/6-31G* | 0.0 a 0.3 b |
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MP2FC// MP2FC/6-31G* | 0.0 a 0.6 b |
0.0 a 0.2 b |
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Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a -0.3 b |
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CCSD(T)// MP2FC/6-31G* | 0.0 a -0.0 b |