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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 | C6H4Cl2 | 106467 | 1,4-dichlorobenzene | 0.0 | ![]() |
| b | C6H4Cl2 | 541731 | 1,3-dichlorobenzene | 4.1 | ![]() |
| c | C6H4Cl2 | 95501 | 1,2-dichlorobenzene | 8.1 | ![]() |
| composite | G1 | 0.0 a -0.5 b 7.0 c |
|---|---|---|
| G2MP2 | 0.0 a -0.7 b 5.9 c |
|
| G2 | 0.0 a -0.7 b 6.1 c |
|
| G3 | 0.0 a -0.5 b 5.5 c |
|
| G3B3 | 0.0 a -0.4 b 5.7 c |
|
| G4 | 0.0 a NC NC |
|
| CBS-Q | 0.0 a -18.3 b 62.1 c |
| 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 1.1 b 11.8 c |
0.0 a 1.4 b 14.4 c |
0.0 a 1.1 b 11.4 c |
0.0 a 1.3 b 15.2 c |
0.0 a 0.7 b 12.9 c |
0.0 a 0.7 b 13.1 c |
0.0 a 0.5 b 12.5 c |
0.0 a 0.6 b 13.1 c |
0.0 a 0.6 b 13.3 c |
0.0 a 0.6 b 12.9 c |
0.0 a | 0.0 a 0.6 b 13.0 c |
0.0 a 0.5 b 12.9 c |
0.0 a 0.3 b 12.4 c |
0.0 a 0.4 b 13.0 c |
0.0 a 0.4 b 12.0 c |
NC NC |
| density functional | LSDA | 0.0 a 0.8 b |
0.0 a | 0.0 a 0.5 b |
0.0 a 0.4 b |
0.0 a 0.1 b 5.8 c |
0.0 a 0.1 b 5.8 c |
0.0 a -0.1 b 5.7 c |
0.0 a 0.0 b 5.6 c |
0.0 a 0.0 b 5.7 c |
0.0 a 0.1 b 5.3 c |
0.0 a | 0.0 a 0.0 b |
0.0 a -0.2 b 5.9 c |
0.0 a -0.2 b 5.0 c |
0.0 a -0.3 b 5.8 c |
0.0 a -0.2 b 4.7 c |
|
| BLYP | 0.0 a 0.6 b 9.2 c |
0.0 a 0.5 b 12.0 c |
0.0 a 0.4 b 8.9 c |
0.0 a 0.4 b 12.9 c |
0.0 a 0.2 b 10.5 c |
0.0 a 0.1 b 10.4 c |
0.0 a -0.1 b 10.4 c |
0.0 a 0.1 b 10.7 c |
0.0 a 0.1 b 10.9 c |
0.0 a 0.1 b 10.4 c |
0.0 a | 0.0 a 0.0 b 10.7 c |
0.0 a -0.1 b 10.5 c |
0.0 a -0.1 b 10.1 c |
0.0 a 10.7 c |
0.0 a -0.1 b 10.0 c |
||
| B1B95 | 0.0 a 0.9 b 10.0 c |
0.0 a | 0.0 a 0.8 b 6.2 c |
0.0 a 0.8 b 10.8 c |
0.0 a 0.4 b 8.4 c |
0.0 a 0.4 b 8.4 c |
0.0 a 0.2 b 8.3 c |
0.0 a 0.3 b 8.6 c |
0.0 a 0.3 b 8.7 c |
0.0 a 0.3 b 8.3 c |
0.0 a | 0.0 a 0.3 b 8.7 c |
0.0 a 0.2 b 8.4 c |
0.0 a 0.1 b 8.0 c |
0.0 a 0.1 b 8.5 c |
0.0 a 0.1 b 7.7 c |
||
| B3LYP | 0.0 a 0.8 b 9.7 c |
0.0 a 0.8 b 11.7 c |
0.0 a 0.7 b 8.6 c |
0.0 a 0.7 b 12.7 c |
0.0 a 0.3 b 10.4 c |
0.0 a 0.3 b 10.4 c |
0.0 a 0.1 b 10.2 c |
0.0 a 0.3 b 10.5 c |
0.0 a 0.3 b 10.7 c |
0.0 a 0.3 b 10.3 c |
0.0 a | 0.0 a 0.2 b 10.6 c |
0.0 a 0.1 b 10.4 c |
0.0 a 0.0 b 10.0 c |
0.0 a 0.0 b 10.6 c |
0.0 a 0.0 b 9.8 c |
||
| B3LYPultrafine | 0.0 a 0.8 b 11.7 c |
0.0 a 0.3 b 10.4 c |
0.0 a 0.3 b 10.4 c |
0.0 a 0.1 b 10.2 c |
0.0 a 0.3 b 10.5 c |
0.0 a | 0.0 a 0.2 b 10.6 c |
0.0 a 0.1 b 10.4 c |
0.0 a 0.0 b 10.0 c |
0.0 a -0.1 b 10.5 c |
0.0 a 0.0 b 9.8 c |
|||||||
| B3PW91 | 0.0 a 0.8 b 10.5 c |
0.0 a 0.8 b 10.9 c |
0.0 a 0.7 b 7.8 c |
0.0 a 0.7 b 12.2 c |
0.0 a 0.3 b 9.8 c |
0.0 a 0.3 b 9.8 c |
0.0 a 0.1 b 9.6 c |
0.0 a 0.3 b 9.7 c |
0.0 a 0.3 b 9.9 c |
0.0 a 0.3 b 9.5 c |
0.0 a | 0.0 a 0.3 b 10.0 c |
0.0 a 0.2 b 9.7 c |
0.0 a 0.0 b 9.2 c |
0.0 a 9.8 c |
0.0 a 9.0 c |
||
| mPW1PW91 | 0.0 a 0.9 b 10.3 c |
0.0 a 0.9 b 10.4 c |
0.0 a 0.7 b 7.3 c |
0.0 a 0.7 b 11.8 c |
0.0 a 0.4 b 9.4 c |
0.0 a 0.4 b 9.5 c |
0.0 a 0.1 b 9.3 c |
0.0 a 0.3 b 9.5 c |
0.0 a 0.3 b 9.7 c |
0.0 a 0.3 b 9.2 c |
0.0 a | 0.0 a 0.3 b 9.7 c |
0.0 a 0.2 b 9.3 c |
0.0 a 0.0 b 8.9 c |
0.0 a 0.1 b 9.4 c |
0.0 a 0.0 b 8.6 c |
||
| M06-2X | 0.0 a 0.8 b 9.0 c |
0.0 a 0.1 b 7.6 c |
0.0 a 0.1 b 5.0 c |
0.0 a 0.5 b 9.5 c |
0.0 a 0.1 b 7.5 c |
0.0 a 0.1 b 7.6 c |
0.0 a -0.0 b 7.5 c |
0.0 a 0.1 b 7.6 c |
0.0 a 0.1 b 7.8 c |
0.0 a -0.0 b 7.4 c |
0.0 a 0.1 b 7.8 c |
0.0 a -0.1 b 7.3 c |
0.0 a -0.2 b 7.0 c |
0.0 a -0.2 b 8.0 c |
0.0 a -0.2 b 6.8 c |
|||
| PBEPBE | 0.0 a 0.6 b 9.2 c |
0.0 a 0.5 b 9.8 c |
0.0 a 0.5 b 6.6 c |
0.0 a 0.4 b 11.1 c |
0.0 a 0.1 b 8.7 c |
0.0 a 0.1 b 8.7 c |
0.0 a -0.1 b 8.6 c |
0.0 a 0.1 b 8.8 c |
0.0 a 0.1 b 9.0 c |
0.0 a 0.1 b 8.5 c |
0.0 a | 0.0 a 0.0 b 9.0 c |
0.0 a -0.1 b 8.8 c |
0.0 a -0.2 b 8.3 c |
0.0 a -0.2 b 8.8 c |
0.0 a -0.2 b 8.1 c |
||
| PBEPBEultrafine | 0.0 a 0.5 b 9.8 c |
0.0 a 0.1 b 8.7 c |
0.0 a 0.1 b 8.7 c |
0.0 a -0.1 b 8.6 c |
0.0 a 0.1 b 8.8 c |
0.0 a | 0.0 a 0.0 b 9.0 c |
0.0 a -0.1 b 8.7 c |
0.0 a -0.2 b 8.3 c |
0.0 a -0.3 b 8.7 c |
0.0 a -0.2 b 8.1 c |
|||||||
| PBE1PBE | 0.0 a 0.9 b 10.0 c |
0.0 a | 0.0 a 0.7 b 6.9 c |
0.0 a 0.7 b 11.4 c |
0.0 a 0.3 b 9.0 c |
0.0 a 0.3 b 9.0 c |
0.0 a 0.1 b 8.9 c |
0.0 a 0.3 b 9.1 c |
0.0 a 0.2 b 9.3 c |
0.0 a 0.3 b 8.9 c |
0.0 a | 0.0 a 0.2 b 9.4 c |
0.0 a 0.1 b 9.0 c |
0.0 a 0.0 b 8.6 c |
0.0 a 0.0 b 9.1 c |
0.0 a 0.0 b 8.3 c |
||
| HSEh1PBE | 0.0 a 0.9 b 10.0 c |
0.0 a 0.8 b 10.0 c |
0.0 a 0.7 b 6.9 c |
0.0 a 0.7 b 11.3 c |
0.0 a 0.3 b 9.0 c |
0.0 a 0.3 b 9.0 c |
0.0 a 0.1 b 8.8 c |
0.0 a 0.3 b 9.0 c |
0.0 a 0.2 b 9.2 c |
0.0 a 0.3 b 8.8 c |
0.0 a | 0.0 a 0.2 b 9.3 c |
0.0 a 0.2 b 8.9 c |
0.0 a 0.0 b 8.5 c |
0.0 a 0.0 b 9.0 c |
0.0 a 0.0 b 8.2 c |
||
| TPSSh | 0.0 a 9.6 c |
0.0 a 0.8 b 10.5 c |
0.0 a 0.7 b 7.1 c |
0.0 a 0.7 b 11.8 c |
0.0 a 0.3 b 9.3 c |
0.0 a 0.4 b 9.4 c |
0.0 a 0.1 b 9.2 c |
0.0 a 0.3 b 9.4 c |
0.0 a 9.6 c |
0.0 a 9.1 c |
0.0 a | 0.0 a 0.2 b 9.6 c |
0.0 a 0.2 b 9.2 c |
0.0 a 0.0 b 8.8 c |
0.0 a 0.1 b 9.2 c |
0.0 a 0.0 b 8.5 c |
||
| wB97X-D | 0.0 a 10.4 c |
0.0 a 10.6 c |
0.0 a 0.7 b 7.8 c |
0.0 a 11.8 c |
0.0 a 0.4 b 9.7 c |
0.0 a 9.7 c |
0.0 a 0.1 b 9.5 c |
0.0 a 9.5 c |
0.0 a 0.3 b 9.7 c |
0.0 a 9.5 c |
0.0 a | 0.0 a 0.3 b 9.9 c |
0.0 a 121.2 b 9.5 c |
0.0 a -0.0 b 9.1 c |
0.0 a 9.8 c |
0.0 a 0.0 b 8.9 c |
||
| B97D3 | 0.0 a | 0.0 a 0.4 b |
0.0 a | 0.0 a | 0.0 a 0.1 b |
0.0 a | 0.0 a -0.1 b |
0.0 a | 0.0 a 0.1 b |
0.0 a | 0.0 a 0.3 b 7.3 c |
0.0 a -0.0 b |
0.0 a | 0.0 a -0.2 b |
0.0 a | 0.0 a -0.2 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 0.8 b 8.6 c |
0.0 a 0.8 b 9.5 c |
0.0 a 0.6 b 6.7 c |
0.0 a 0.7 b 10.0 c |
0.0 a 0.1 b 7.8 c |
0.0 a 0.0 b 7.5 c |
0.0 a -0.2 b |
0.0 a -0.3 b |
0.0 a 0.0 b 6.7 c |
0.0 a | 0.0 a -0.2 b 7.7 c |
0.0 a -0.3 b 6.3 c |
0.0 a -0.4 b 6.4 c |
0.0 a -0.4 b |
|||
| MP2=FULL | 0.0 a 0.8 b 8.6 c |
0.0 a 0.8 b 9.4 c |
0.0 a 0.6 b |
0.0 a 0.7 b 9.9 c |
0.0 a 0.1 b 7.6 c |
0.0 a 0.0 b |
0.0 a -0.2 b |
0.0 a -0.3 b |
0.0 a 0.1 b 6.2 c |
0.0 a | 0.0 a -0.2 b 7.6 c |
0.0 a -0.3 b 6.6 c |
0.0 a -0.4 b 6.2 c |
0.0 a -0.3 b 5.3 c |
||||
| MP3 | b |
0.0 a 0.0 b |
b |
|||||||||||||||
| MP3=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||
| MP4 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
| MP4=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
| B2PLYP | 0.0 a 0.8 b 9.3 c |
0.0 a 0.8 b 10.8 c |
0.0 a 0.6 b 7.8 c |
0.0 a 0.7 b 11.8 c |
0.0 a 0.3 b |
0.0 a 0.3 b 9.3 c |
0.0 a 0.2 b 8.3 c |
0.0 a 0.1 b |
0.0 a 0.1 b 9.3 c |
0.0 a 0.2 b |
0.0 a | 0.0 a 0.0 b 9.4 c |
0.0 a -0.1 b 8.6 c |
b c |
b c |
|||
| B2PLYP=FULL | 0.0 a 0.8 b 9.3 c |
0.0 a 0.8 b 10.8 c |
0.0 a 0.6 b 7.7 c |
0.0 a 0.7 b 11.7 c |
0.0 a 0.3 b 9.3 c |
0.0 a 0.3 b 9.2 c |
0.0 a 0.2 b 8.3 c |
0.0 a 0.1 b 9.2 c |
0.0 a 0.1 b 9.3 c |
0.0 a 0.2 b |
0.0 a | 0.0 a 0.0 b |
0.0 a -0.1 b |
b c |
0.0 a -0.1 b 8.1 c |
|||
| Configuration interaction | CID | 0.0 a 1.1 b 11.7 c |
0.0 a 0.9 b 9.1 c |
0.0 a 1.0 b 12.3 c |
0.0 a 0.5 b 10.7 c |
0.0 a 0.3 b 10.5 c |
||||||||||||
| CISD | 0.0 a 1.1 b 11.7 c |
0.0 a 0.8 b 9.1 c |
0.0 a 1.0 b 12.3 c |
0.0 a 0.5 b 10.6 c |
0.0 a 0.3 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 0.9 b 10.6 c |
0.0 a 0.7 b 7.8 c |
0.0 a 0.9 b 11.1 c |
0.0 a 0.3 b 9.0 c |
0.0 a 0.2 b 8.6 c |
0.0 a 0.0 b 8.6 c |
0.0 a -0.0 b |
b c |
0.0 a -0.0 b |
0.0 a | 0.0 a -0.1 b 8.4 c |
||||||
| QCISD(T) | 0.0 a 8.5 c |
0.0 a | 0.0 a | NC |
||||||||||||||
| QCISD(T)=FULL | 0.0 a | 0.0 a | ||||||||||||||||
| Coupled Cluster | CCD | 0.0 a 1.0 b 10.5 c |
0.0 a 0.7 b 8.0 c |
0.0 a 0.9 b 11.0 c |
0.0 a 0.3 b 9.2 c |
0.0 a 0.3 b 8.8 c |
0.0 a 0.1 b 8.7 c |
0.0 a -0.0 b 8.6 c |
0.0 a 0.3 b 9.0 c |
0.0 a 0.0 b 9.2 c |
b |
0.0 a 8.6 c |
||||||
| CCSD | 0.0 a 9.1 c |
0.0 a 8.8 c |
0.0 a 9.1 c |
NC |
||||||||||||||
| CCSD=FULL | 0.0 a | 0.0 a | 0.0 a 9.1 c |
NC |
||||||||||||||
| CCSD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
| CCSD(T)=FULL | 0.0 a | 0.0 a | ||||||||||||||||
| 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 0.9 b 15.2 c |
0.0 a 0.4 b |
0.0 a 0.9 b 15.1 c |
0.0 a 0.4 b 13.0 c |
0.0 a 1.4 b 14.7 c |
0.0 a 1.2 b 13.5 c |
0.0 a 0.3 b 11.9 c |
||
| density functional | B3LYP | 0.0 a 0.2 b 12.8 c |
0.0 a -0.2 b 10.2 c |
0.0 a 0.2 b 12.5 c |
0.0 a -0.1 b 10.3 c |
0.0 a 0.6 b 12.1 c |
0.0 a 0.5 b 11.5 c |
0.0 a 0.0 b 9.4 c |
||
| PBEPBE | 0.0 a -0.2 b 7.7 c |
|||||||||
| wB97X-D | 0.0 a 11.8 c |
0.0 a 9.5 c |
0.0 a 11.6 c |
0.0 a 9.7 c |
0.0 a 11.5 c |
0.0 a 10.8 c |
||||
| Moller Plesset perturbation | MP2 | 0.0 a 0.1 b 9.6 c |
0.0 a -0.6 b 7.6 c |
0.0 a 0.6 b 9.7 c |
0.0 a 0.5 b 9.5 c |
0.0 a -0.3 b 5.5 c |