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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | C5H6S | 554143 | Thiophene, 2-methyl- | ![]() |
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| b | C5H6S | 616444 | Thiophene, 3-methyl- | ![]() |
| composite | G1 | 0.0 a 0.0 b |
|---|---|---|
| G2MP2 | 0.0 a -0.3 b |
|
| 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 |