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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 | CH2ClCH2CH2Cl | 142289 | 1,3-dichloropropane | ![]() |
|
| b | CH3CCl2CH3 | 594207 | Propane, 2,2-dichloro- | 0.0 | ![]() |
| c | CH2ClCHClCH3 | 78875 | Propane, 1,2-dichloro- | 13.9 | ![]() |
| d | CHCl2CH2CH3 | 78999 | 1,1-dichloropropane | 195.0 | ![]() |
| semi-empirical | AM1 | 0.0 b -241.5 c |
|---|---|---|
| PM3 | 0.0 b -201.7 c |
|
| PM6 | 0.0 b |
|
| MNDOd | 0.0 b -2.3 c |
|
| composite | G1 | 0.0 b |
| G2MP2 | 0.0 b |
|
| G2 | 0.0 b |
|
| G3 | 0.0 b 12.3 c |
|
| G3B3 | 0.0 b 11.3 c |
|
| G3MP2 | 0.0 b 11.3 c |
|
| G4 | 0.0 b NC |
|
| CBS-Q | 0.0 b 14.5 c |
|
| molecular mechanics | MM3 | 0.0 b -3.7 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 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
0.0 b -8.2 c |
| density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||
| BLYP | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||
| B1B95 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||
| B3LYP | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||
| B3LYPultrafine | c |
c |
c |
c |
||||||||||||||
| B3PW91 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
|||||
| mPW1PW91 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
|||||
| M06-2X | c |
c |
||||||||||||||||
| PBEPBE | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||
| PBEPBEultrafine | c |
|||||||||||||||||
| PBE1PBE | c |
|||||||||||||||||
| HSEh1PBE | c |
c |
c |
c |
||||||||||||||
| TPSSh | c |
c |
c |
c |
||||||||||||||
| wB97X-D | c |
c |
c |
c |
c |
c |
c |
c |
||||||||||
| B97D3 | c |
c |
c |
c |
c |
c |
c |
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 | ||
| Moller Plesset perturbation | MP2 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||
| MP2=FULL | c |
c |
c |
c |
c |
|||||||||||||
| MP3 | c |
|||||||||||||||||
| MP3=FULL | c |
|||||||||||||||||
| B2PLYP | c |
c |
||||||||||||||||
| Configuration interaction | CID | c |
||||||||||||||||
| CISD | 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 | ||
| Quadratic configuration interaction | QCISD | c |
c |
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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | c |
c |
c |
c |
c |
c |
c |
||
| density functional | B1B95 | c |
0.0 b -0.3 c |
|||||||
| B3LYP | c |
c |
c |
c |
c |
c |
c |
|||
| PBEPBE | c |
|||||||||
| Moller Plesset perturbation | MP2 | c |
c |
c |
c |
c |
c |
c |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | c |
c |
||
| MP2FC// B3LYP/6-31G* | 0.0 b 10.3 c |
||||
| MP2FC// MP2FC/6-31G* | 0.0 b 11.7 c |
0.0 b 9.6 c |
0.0 b |
c |
|
| MP4// HF/6-31G* | 0.0 b 6.8 c |
||||
| MP4// MP2/6-31G* | 0.0 b 6.7 c |
||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 b 5.1 c |
0.0 b |
||
| CCSD(T)// HF/6-31G* | c |
0.0 b |
|||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b 3.4 c |
||||
| CCSD// MP2FC/6-31G* | 0.0 b 5.2 c |
0.0 b |
0.0 b |
||
| CCSD(T)// MP2FC/6-31G* | c |
0.0 b |