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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 | C2H4 | 74851 | Ethylene | 0.0 | ![]() |
| b | CH3CH | 4218502 | methylmethylene | ![]() |
| 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 168.8 b |
0.0 a 176.4 b |
0.0 a 179.1 b |
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| density functional | BLYP | 0.0 a 291.6 b |
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| B3LYP | 0.0 a 288.6 b |
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| M06-2X | 0.0 a 283.7 b |
0.0 a 279.6 b |
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| PBE1PBE | 0.0 a 266.7 b |
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| HSEh1PBE | 0.0 a 270.2 b |
0.0 a 265.9 b |
0.0 a 266.7 b |
0.0 a 271.8 b |
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| TPSSh | 0.0 a 263.0 b |
0.0 a 263.9 b |
0.0 a 264.7 b |
0.0 a 268.5 b |
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| wB97X-D | 0.0 a 282.2 b |
0.0 a 278.5 b |
0.0 a 279.3 b |
0.0 a 282.9 b |
0.0 a 283.7 b |
0.0 a 266.4 b |
0.0 a 285.1 b |
0.0 a 284.5 b |
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| B97D3 | 0.0 a 282.7 b |
0.0 a 278.2 b |
0.0 a 279.8 b |
0.0 a 282.4 b |
0.0 a 284.4 b |
0.0 a 283.9 b |
0.0 a 284.3 b |
0.0 a 283.3 b |
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| 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 283.9 b |
0.0 a 286.6 b |
0.0 a 291.4 b |
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| MP3=FULL | 0.0 a 274.6 b |
0.0 a 277.6 b |
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| B2PLYP | 0.0 a 284.8 b |
0.0 a 293.8 b |
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| 3-21G | 3-21G* | 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-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 179.1 b |
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| density functional | B3LYP | 0.0 a 289.5 b |
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| PBEPBE | 0.0 a 286.0 b |
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| Moller Plesset perturbation | MP2 | 0.0 a 299.6 b |
| cc-pVTZ | ||
|---|---|---|
| Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | 0.0 a -583.2 b |