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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 | CH2CH2Cl | 16519996 | 2-chloroethyl radical | ![]() |
|
| b | CHClCH3 | 16520131 | 1-chloroethyl radical | ![]() |
| composite | G2 | 0.0 a -16.2 b |
|---|---|---|
| G3 | 0.0 a -15.6 b |
|
| G3B3 | 0.0 a -17.9 b |
|
| G4 | 0.0 a -19.0 b |
|
| CBS-Q | 0.0 a -15.8 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 -16.3 b |
0.0 a 15.2 b |
0.0 a -6.8 b |
0.0 a 9.1 b |
0.0 a -9.0 b |
0.0 a -9.0 b |
0.0 a -7.4 b |
0.0 a -6.1 b |
0.0 a -5.9 b |
0.0 a -9.7 b |
0.0 a -9.1 b |
0.0 a -5.2 b |
0.0 a -8.3 b |
0.0 a -8.2 b |
0.0 a -5.4 b |
0.0 a -7.7 b |
0.0 a -7.7 b |
| ROHF | 0.0 a 10.7 b |
0.0 a -6.8 b |
0.0 a 6.7 b |
0.0 a -9.0 b |
0.0 a -8.9 b |
0.0 a -7.4 b |
0.0 a -6.2 b |
0.0 a -5.8 b |
0.0 a -8.3 b |
0.0 a -5.1 b |
0.0 a -8.4 b |
0.0 a -7.7 b |
0.0 a -5.3 b |
0.0 a -7.2 b |
||||
| density functional | LSDA | 0.0 a -20.9 b |
0.0 a -24.9 b |
0.0 a -4.7 b |
0.0 a -28.5 b |
0.0 a -28.8 b |
0.0 a -27.8 b |
0.0 a -25.9 b |
0.0 a -26.1 b |
0.0 a -31.1 b |
0.0 a -32.1 b |
0.0 a -26.1 b |
0.0 a -29.6 b |
0.0 a -30.2 b |
0.0 a -26.8 b |
0.0 a -29.6 b |
||
| BLYP | 0.0 a -14.1 b |
0.0 a 21.3 b |
0.0 a -6.7 b |
0.0 a -12.1 b |
0.0 a -12.2 b |
0.0 a -10.6 b |
0.0 a -9.0 b |
0.0 a -8.9 b |
0.0 a -14.5 b |
0.0 a -14.6 b |
0.0 a -9.1 b |
0.0 a -13.9 b |
0.0 a -13.0 b |
0.0 a -10.2 b |
0.0 a -11.9 b |
|||
| B1B95 | 0.0 a -20.2 b |
0.0 a -17.7 b |
0.0 a 0.7 b |
0.0 a -21.4 b |
0.0 a -21.4 b |
0.0 a -20.2 b |
0.0 a -18.7 b |
0.0 a -18.7 b |
0.0 a -23.0 b |
0.0 a -23.1 b |
0.0 a -18.1 b |
0.0 a -21.9 b |
0.0 a -21.6 b |
0.0 a -18.7 b |
0.0 a -20.9 b |
|||
| B3LYP | 0.0 a -16.2 b |
0.0 a 14.8 b |
0.0 a -11.6 b |
0.0 a 7.8 b |
0.0 a -15.3 b |
0.0 a -15.5 b |
0.0 a -13.9 b |
0.0 a -12.6 b |
0.0 a -12.5 b |
0.0 a -17.2 b |
0.0 a -17.4 b |
0.0 a -12.3 b |
0.0 a -16.2 b |
0.0 a -16.0 b |
0.0 a -12.9 b |
0.0 a -15.1 b |
||
| B3LYPultrafine | 0.0 a 14.8 b |
0.0 a -15.4 b |
0.0 a -15.5 b |
0.0 a -14.0 b |
0.0 a -12.6 b |
0.0 a -17.4 b |
0.0 a -12.3 b |
0.0 a -16.3 b |
0.0 a -16.0 b |
0.0 a -13.0 b |
0.0 a -15.1 b |
|||||||
| B3PW91 | 0.0 a -17.1 b |
0.0 a 9.9 b |
0.0 a -14.9 b |
0.0 a 2.8 b |
0.0 a -18.3 b |
0.0 a -18.6 b |
0.0 a -17.3 b |
0.0 a -15.9 b |
0.0 a -16.0 b |
0.0 a -20.3 b |
0.0 a -20.8 b |
0.0 a -15.6 b |
0.0 a -18.8 b |
0.0 a -19.2 b |
0.0 a -15.9 b |
0.0 a -18.6 b |
||
| mPW1PW91 | 0.0 a -17.4 b |
0.0 a 8.9 b |
0.0 a -15.4 b |
0.0 a 1.9 b |
0.0 a -18.6 b |
0.0 a -18.8 b |
0.0 a -17.5 b |
0.0 a -16.2 b |
0.0 a -16.3 b |
0.0 a -20.4 b |
0.0 a -20.8 b |
0.0 a -15.9 b |
0.0 a -19.0 b |
0.0 a -19.4 b |
0.0 a -16.0 b |
0.0 a -18.8 b |
||
| M06-2X | 0.0 a -17.2 b |
0.0 a 11.2 b |
0.0 a -10.6 b |
0.0 a 5.0 b |
0.0 a -13.7 b |
0.0 a -13.7 b |
0.0 a -12.1 b |
0.0 a -10.6 b |
0.0 a -10.5 b |
0.0 a -15.7 b |
0.0 a -9.9 b |
0.0 a -14.2 b |
0.0 a -10.7 b |
0.0 a -13.6 b |
||||
| PBEPBE | 0.0 a -16.5 b |
0.0 a 11.3 b |
0.0 a -14.4 b |
0.0 a 4.2 b |
0.0 a -19.0 b |
0.0 a -19.2 b |
0.0 a -18.0 b |
0.0 a -16.4 b |
0.0 a -16.6 b |
0.0 a -21.3 b |
0.0 a -21.8 b |
0.0 a -16.6 b |
0.0 a -20.4 b |
0.0 a -20.3 b |
0.0 a -17.2 b |
0.0 a -19.4 b |
||
| PBEPBEultrafine | 0.0 a 11.4 b |
0.0 a -19.0 b |
0.0 a -19.3 b |
0.0 a -18.1 b |
0.0 a -16.5 b |
0.0 a -21.8 b |
0.0 a -16.6 b |
0.0 a -20.5 b |
0.0 a -20.3 b |
0.0 a -17.3 b |
0.0 a -19.5 b |
|||||||
| PBE1PBE | 0.0 a -18.0 b |
0.0 a -16.4 b |
0.0 a 1.0 b |
0.0 a -19.5 b |
0.0 a -19.5 b |
0.0 a -18.5 b |
0.0 a -17.1 b |
0.0 a -17.2 b |
0.0 a -21.4 b |
0.0 a -21.7 b |
0.0 a -16.8 b |
0.0 a -20.1 b |
0.0 a -20.4 b |
0.0 a -17.0 b |
0.0 a -19.7 b |
|||
| HSEh1PBE | 0.0 a -17.7 b |
0.0 a 8.7 b |
0.0 a -16.0 b |
0.0 a 1.6 b |
0.0 a -19.2 b |
0.0 a -19.4 b |
0.0 a -18.1 b |
0.0 a -16.6 b |
0.0 a -16.7 b |
0.0 a -21.0 b |
0.0 a -21.3 b |
0.0 a -16.3 b |
0.0 a -19.7 b |
0.0 a -20.0 b |
0.0 a -16.7 b |
0.0 a -19.3 b |
||
| TPSSh | 0.0 a -16.1 b |
0.0 a 13.4 b |
0.0 a -11.0 b |
0.0 a 6.7 b |
0.0 a -15.0 b |
0.0 a -15.1 b |
0.0 a -13.8 b |
0.0 a -12.4 b |
0.0 a -12.5 b |
0.0 a -16.8 b |
0.0 a -17.0 b |
0.0 a -12.1 b |
0.0 a -15.5 b |
0.0 a -15.6 b |
0.0 a -12.3 b |
0.0 a -15.0 b |
||
| wB97X-D | 0.0 a -17.9 b |
0.0 a 7.0 b |
0.0 a -16.1 b |
0.0 a -0.3 b |
0.0 a -19.0 b |
0.0 a -19.3 b |
0.0 a -17.9 b |
0.0 a -16.7 b |
0.0 a -16.7 b |
0.0 a -20.8 b |
0.0 a -20.9 b |
0.0 a -16.2 b |
0.0 a -19.5 b |
0.0 a -19.4 b |
0.0 a -16.2 b |
0.0 a -18.7 b |
||
| B97D3 | 0.0 a -12.3 b |
0.0 a -8.7 b |
0.0 a -14.0 b |
0.0 a -14.2 b |
0.0 a -13.2 b |
0.0 a -11.8 b |
0.0 a -11.9 b |
0.0 a -16.3 b |
0.0 a -17.4 b |
0.0 a -11.5 b |
0.0 a -16.0 b |
0.0 a -15.6 b |
0.0 a -12.4 b |
0.0 a -14.8 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 | ||
| Moller Plesset perturbation | MP2 | 0.0 a -15.6 b |
0.0 a 8.9 b |
0.0 a -11.0 b |
0.0 a 4.5 b |
0.0 a -16.6 b |
0.0 a -16.7 b |
0.0 a -15.0 b |
0.0 a -14.9 b |
0.0 a -14.9 b |
0.0 a -16.8 b |
0.0 a -17.3 b |
0.0 a -12.5 b |
0.0 a -16.8 b |
0.0 a -16.0 b |
0.0 a -10.6 b |
0.0 a -14.3 b |
|
| MP2=FULL | 0.0 a -15.7 b |
0.0 a 8.9 b |
0.0 a -11.0 b |
0.0 a 4.5 b |
0.0 a -17.0 b |
0.0 a -17.0 b |
0.0 a -15.3 b |
0.0 a -15.2 b |
0.0 a -15.1 b |
0.0 a -17.8 b |
0.0 a -18.2 b |
0.0 a -12.7 b |
0.0 a -17.1 b |
0.0 a -16.7 b |
0.0 a -10.7 b |
0.0 a -15.2 b |
||
| ROMP2 | 0.0 a -16.6 b |
0.0 a -11.9 b |
0.0 a 4.2 b |
0.0 a -17.9 b |
0.0 a -17.9 b |
0.0 a -16.1 b |
0.0 a -16.2 b |
0.0 a -16.1 b |
0.0 a -19.2 b |
0.0 a -13.6 b |
0.0 a -18.0 b |
0.0 a -11.6 b |
||||||
| MP3 | 0.0 a -15.7 b |
0.0 a -13.8 b |
0.0 a -15.6 b |
0.0 a -11.2 b |
0.0 a -15.5 b |
0.0 a -14.3 b |
||||||||||||
| MP3=FULL | 0.0 a 9.8 b |
0.0 a -10.3 b |
0.0 a 5.2 b |
0.0 a -16.0 b |
0.0 a -16.0 b |
0.0 a -14.1 b |
0.0 a -14.1 b |
0.0 a -14.0 b |
0.0 a -16.4 b |
0.0 a -16.5 b |
0.0 a -11.4 b |
0.0 a -15.9 b |
0.0 a -14.9 b |
0.0 a -9.5 b |
||||
| MP4 | 0.0 a 9.7 b |
0.0 a -16.7 b |
0.0 a -14.7 b |
0.0 a -16.8 b |
0.0 a -12.3 b |
0.0 a -16.7 b |
0.0 a -9.5 b |
|||||||||||
| MP4=FULL | 0.0 a 9.7 b |
0.0 a -17.1 b |
0.0 a -15.0 b |
0.0 a -17.7 b |
0.0 a -17.0 b |
0.0 a -10.1 b |
||||||||||||
| B2PLYP | 0.0 a -16.4 b |
0.0 a 12.5 b |
0.0 a -12.2 b |
0.0 a 6.2 b |
0.0 a -16.6 b |
0.0 a -16.7 b |
0.0 a -15.1 b |
0.0 a -14.3 b |
0.0 a -14.2 b |
0.0 a -17.7 b |
0.0 a -18.0 b |
0.0 a -13.0 b |
0.0 a -17.1 b |
0.0 a -16.6 b |
0.0 a -12.5 b |
0.0 a -15.4 b |
||
| B2PLYP=FULL | 0.0 a -16.4 b |
0.0 a 12.6 b |
0.0 a -12.2 b |
0.0 a 6.2 b |
0.0 a -16.7 b |
0.0 a -16.8 b |
0.0 a -15.2 b |
0.0 a -14.4 b |
0.0 a -14.3 b |
0.0 a -18.0 b |
0.0 a -18.3 b |
0.0 a -13.1 b |
0.0 a -17.2 b |
0.0 a -16.9 b |
0.0 a -12.6 b |
0.0 a -15.8 b |
||
| B2PLYP=FULLultrafine | 0.0 a -16.4 b |
0.0 a 12.5 b |
0.0 a -12.3 b |
0.0 a 6.2 b |
0.0 a -16.8 b |
0.0 a -15.2 b |
0.0 a -14.4 b |
0.0 a -14.3 b |
0.0 a -18.0 b |
0.0 a -18.3 b |
0.0 a -13.1 b |
0.0 a -12.6 b |
||||||
| Configuration interaction | CID | 0.0 a 10.5 b |
0.0 a -9.8 b |
0.0 a 5.5 b |
0.0 a -14.3 b |
0.0 a -12.3 b |
0.0 a -14.6 b |
|||||||||||
| CISD | 0.0 a 11.5 b |
0.0 a -9.9 b |
0.0 a 6.2 b |
0.0 a -14.9 b |
0.0 a -12.8 b |
0.0 a -15.1 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 | ||
| Quadratic configuration interaction | QCISD | 0.0 a 13.0 b |
0.0 a -10.2 b |
0.0 a 7.4 b |
0.0 a -16.9 b |
0.0 a -16.6 b |
0.0 a -14.9 b |
0.0 a -15.1 b |
0.0 a -14.8 b |
0.0 a -16.6 b |
0.0 a -17.1 b |
0.0 a -12.2 b |
0.0 a -16.5 b |
0.0 a -15.5 b |
||||
| QCISD(T) | 0.0 a -16.9 b |
0.0 a -15.3 b |
0.0 a -17.3 b |
0.0 a -12.5 b |
0.0 a -16.9 b |
0.0 a -15.9 b |
0.0 a -10.4 b |
|||||||||||
| QCISD(T)=FULL | 0.0 a -17.3 b |
0.0 a -15.4 b |
0.0 a -18.3 b |
0.0 a -17.2 b |
0.0 a -10.5 b |
|||||||||||||
| Coupled Cluster | CCD | 0.0 a 10.0 b |
0.0 a -10.1 b |
0.0 a 5.3 b |
0.0 a -15.3 b |
0.0 a -15.1 b |
0.0 a -13.4 b |
0.0 a -13.4 b |
0.0 a -13.2 b |
0.0 a -14.9 b |
0.0 a -15.3 b |
0.0 a -10.9 b |
0.0 a -15.0 b |
0.0 a -13.9 b |
0.0 a -9.1 b |
|||
| CCSD | 0.0 a -16.4 b |
0.0 a -16.1 b |
0.0 a -16.7 b |
0.0 a -11.8 b |
0.0 a -16.0 b |
0.0 a -15.1 b |
0.0 a -10.1 b |
|||||||||||
| CCSD=FULL | 0.0 a -16.8 b |
0.0 a -17.2 b |
0.0 a -12.0 b |
0.0 a -16.4 b |
0.0 a -15.8 b |
0.0 a -10.3 b |
||||||||||||
| CCSD(T) | 0.0 a -16.8 b |
0.0 a -16.5 b |
0.0 a -14.8 b |
0.0 a -15.1 b |
0.0 a -14.8 b |
0.0 a -16.6 b |
0.0 a -12.3 b |
0.0 a -16.7 b |
0.0 a -10.2 b |
|||||||||
| CCSD(T)=FULL | 0.0 a -17.1 b |
0.0 a -17.0 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 | 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 7.1 b |
0.0 a -6.2 b |
0.0 a 7.3 b |
0.0 a -6.5 b |
0.0 a 9.7 b |
0.0 a 10.3 b |
0.0 a -9.2 b |
||
| density functional | B3LYP | 0.0 a 5.2 b |
0.0 a -12.2 b |
0.0 a 4.6 b |
0.0 a -12.5 b |
0.0 a 6.8 b |
0.0 a 6.8 b |
0.0 a -18.1 b |
||
| PBEPBE | 0.0 a -22.5 b |
|||||||||
| wB97X-D | 0.0 a -2.2 b |
0.0 a -17.1 b |
0.0 a -2.1 b |
0.0 a -17.2 b |
0.0 a 1.3 b |
0.0 a 1.6 b |
||||
| Moller Plesset perturbation | MP2 | 0.0 a 4.0 b |
0.0 a -11.8 b |
0.0 a 5.2 b |
0.0 a -11.9 b |
0.0 a 5.4 b |
0.0 a 6.9 b |
0.0 a -17.1 b |