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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 | C7H7 | 3551277 | cycloheptatrienyl radical | ![]() |
|
| b | C6H5CH2 | 2154565 | benzyl radical | 0.0 | ![]() |
| semi-empirical | AM1 | 203.7 a |
|---|---|---|
| PM3 | -227.7 a 0.0 b |
|
| PM6 | 215.4 a | |
| composite | G1 | 0.0 b |
| G2MP2 | 0.0 b |
|
| G2 | 94.9 a 0.0 b |
|
| G3 | 94.4 a 0.0 b |
|
| G3B3 | 59.9 a 0.0 b |
|
| G3MP2 | 0.0 b |
|
| G4 | 0.0 b |
|
| CBS-Q | NC |
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
393.9 a 0.0 b |
| ROHF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| BLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
61.6 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| B1B95 | 0.0 b |
||||||||||||||||||
| B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| B3LYPultrafine | 0.0 b |
0.0 b |
|||||||||||||||||
| B3PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| mPW1PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| M06-2X | 0.0 b |
0.0 b |
|||||||||||||||||
| PBEPBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| PBEPBEultrafine | 0.0 b |
||||||||||||||||||
| PBE1PBE | 0.0 b |
||||||||||||||||||
| HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
| TPSSh | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
| wB97X-D | 377.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
| B97D3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
74.8 a 0.0 b |
0.0 b |
0.0 b |
72.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| MP2=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||
| MP3 | 0.0 b |
||||||||||||||||||
| MP3=FULL | 84.5 a 0.0 b |
89.8 a 0.0 b |
|||||||||||||||||
| B2PLYP | 72.3 a 0.0 b |
0.0 b |
69.2 a 0.0 b |
||||||||||||||||
| B2PLYP=FULL | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||||
| Configuration interaction | CID | 0.0 b |
0.0 b |
||||||||||||||||
| CISD | 0.0 b |
0.0 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
| Coupled Cluster | CCD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 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 | cc-pV(T+d)Z | 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 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
393.5 a 0.0 b |
||
| density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
| B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| PBEPBE | 0.0 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
411.9 a 0.0 b |