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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 | CH2FCH2Cl | 762505 | Ethane, 1-chloro-2-fluoro- | ![]() |
|
| b | CH3CHFCl | 1615754 | Ethane, 1-chloro-1-fluoro- | 0.0 | ![]() |
| semi-empirical | AM1 | 0.0 b |
|---|---|---|
| PM3 | 0.0 b |
|
| MNDOd | 0.0 b |
|
| composite | G1 | 197.2 a 0.0 b |
| G2MP2 | 195.7 a 0.0 b |
|
| G2 | 167.5 a 0.0 b |
|
| G3 | 167.0 a 0.0 b |
|
| G3B3 | 153.9 a 0.0 b |
|
| G3MP2 | 0.0 b |
|
| G4 | 152.0 a 0.0 b |
|
| CBS-Q | 331.6 a 0.0 b |
|
| molecular mechanics | MM3 | 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 209.7 a 0.0 b |
179.3 a 0.0 b |
182.9 a 0.0 b |
178.4 a 0.0 b |
0.0 b |
186.1 a 0.0 b |
184.6 a 0.0 b |
184.9 a 0.0 b |
183.3 a 0.0 b |
186.5 a 0.0 b |
0.0 b |
183.6 a 0.0 b |
184.2 a 0.0 b |
184.8 a 0.0 b |
182.5 a 0.0 b |
184.0 a 0.0 b |
14.1 a 0.0 b |
| density functional | LSDA | 217.8 a 0.0 b |
0.0 b |
184.6 a 0.0 b |
183.6 a 0.0 b |
185.3 a 0.0 b |
184.6 a 0.0 b |
182.1 a 0.0 b |
182.9 a 0.0 b |
182.0 a 0.0 b |
183.7 a 0.0 b |
NC | 183.5 a 0.0 b |
181.6 a 0.0 b |
179.3 a 0.0 b |
NC | ||
| BLYP | 209.8 a 0.0 b |
180.9 a 0.0 b |
178.8 a 0.0 b |
175.5 a 0.0 b |
178.3 a 0.0 b |
177.7 a 0.0 b |
174.1 a 0.0 b |
175.9 a 0.0 b |
175.0 a 0.0 b |
177.4 a 0.0 b |
NC | 176.4 a 0.0 b |
175.2 a 0.0 b |
171.8 a 0.0 b |
NC | |||
| B1B95 | 195.3 a 0.0 b |
185.0 a 0.0 b |
186.0 a 0.0 b |
183.7 a 0.0 b |
201.9 a 0.0 b |
185.8 a 0.0 b |
187.1 a 0.0 b |
186.2 a 0.0 b |
186.5 a 0.0 b |
NC | 185.5 a 0.0 b |
180.8 a 0.0 b |
178.7 a 0.0 b |
NC | ||||
| B3LYP | 208.5 a 0.0 b |
181.1 a 0.0 b |
180.5 a 0.0 b |
177.3 a 0.0 b |
181.6 a 0.0 b |
180.9 a 0.0 b |
178.0 a 0.0 b |
179.2 a 0.0 b |
178.2 a 0.0 b |
180.7 a 0.0 b |
0.0 b |
178.0 a 0.0 b |
a | 178.7 a 0.0 b |
175.8 a 0.0 b |
177.1 a 0.0 b |
||
| B3LYPultrafine | NC | 181.6 a 0.0 b |
NC | NC | NC | NC | NC | 178.7 a 0.0 b |
NC | 177.3 a 0.0 b |
||||||||
| B3PW91 | 209.8 a 0.0 b |
181.9 a 0.0 b |
181.3 a 0.0 b |
179.0 a 0.0 b |
182.9 a 0.0 b |
182.2 a 0.0 b |
179.8 a 0.0 b |
180.4 a 0.0 b |
179.4 a 0.0 b |
181.9 a 0.0 b |
NC | 180.7 a 0.0 b |
179.7 a 0.0 b |
177.4 a 0.0 b |
NC | |||
| mPW1PW91 | 209.8 a 0.0 b |
177.4 a 0.0 b |
181.9 a 0.0 b |
179.7 a 0.0 b |
179.5 a 0.0 b |
178.7 a 0.0 b |
176.6 a 0.0 b |
177.2 a 0.0 b |
180.5 a 0.0 b |
182.8 a 0.0 b |
NC | 177.1 a 0.0 b |
176.4 a 0.0 b |
178.5 a 0.0 b |
NC | |||
| M06-2X | NC | NC | 178.5 a 0.0 b |
NC | 183.9 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| PBEPBE | 212.7 a 0.0 b |
182.7 a 0.0 b |
180.4 a 0.0 b |
178.7 a 0.0 b |
181.0 a 0.0 b |
180.3 a 0.0 b |
177.4 a 0.0 b |
178.7 a 0.0 b |
177.8 a 0.0 b |
179.7 a 0.0 b |
NC | 179.0 a 0.0 b |
177.6 a 0.0 b |
175.0 a 0.0 b |
175.9 a 0.0 b |
|||
| PBEPBEultrafine | NC | 181.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
| PBE1PBE | NC | NC | NC | 184.2 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
| HSEh1PBE | NC | 182.4 a 0.0 b |
NC | NC | 184.0 a 0.0 b |
NC | 181.0 a 0.0 b |
NC | NC | NC | NC | NC | 181.0 a 0.0 b |
NC | NC | |||
| TPSSh | NC | NC | NC | 181.8 a 0.0 b |
NC | 178.3 a 0.0 b |
NC | 0.0 b |
NC | NC | 178.1 a 0.0 b |
NC | NC | |||||
| wB97X-D | NC | NC | 181.8 a 0.0 b |
NC | 183.5 a 0.0 b |
NC | 180.4 a 0.0 b |
NC | 180.1 a 0.0 b |
NC | 179.9 a 0.0 b |
142.7 a 0.0 b |
180.5 a 0.0 b |
NC | 179.4 a 0.0 b |
|||
| B97D3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
22.6 a 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 202.8 a 0.0 b |
180.8 a 0.0 b |
182.6 a 0.0 b |
178.1 a 0.0 b |
187.8 a 0.0 b |
188.0 a 0.0 b |
a | 186.0 a 0.0 b |
184.0 a 0.0 b |
186.7 a 0.0 b |
184.4 a 0.0 b |
184.5 a 0.0 b |
0.0 b |
181.1 a 0.0 b |
NC | ||
| MP2=FULL | NC | 180.8 a 0.0 b |
NC | NC | 188.2 a 0.0 b |
188.5 a 0.0 b |
187.0 a 0.0 b |
186.3 a 0.0 b |
184.4 a 0.0 b |
NC | NC | 184.8 a 0.0 b |
NC | NC | NC | |||
| MP3 | 185.2 a 0.0 b |
a | NC | NC | NC | |||||||||||||
| MP3=FULL | NC | NC | NC | 185.5 a 0.0 b |
NC | 185.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | ||||
| MP4 | NC | NC | NC | NC | NC | NC | NC | |||||||||||
| MP4=FULL | NC | NC | NC | NC | NC | NC | ||||||||||||
| B2PLYP | NC | NC | NC | NC | 184.3 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | 181.0 a 0.0 b |
NC | ||||
| B2PLYP=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| Configuration interaction | CID | NC | NC | NC | 187.0 a 0.0 b |
NC | ||||||||||||
| CISD | NC | NC | NC | 187.0 a 0.0 b |
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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 174.8 a 0.0 b |
NC | NC | 183.6 a 0.0 b |
NC | NC | 181.9 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | |||
| QCISD(T) | NC | NC | NC | NC | NC | NC | ||||||||||||
| QCISD(T)=FULL | NC | NC | NC | NC | ||||||||||||||
| Coupled Cluster | CCD | NC | NC | NC | 183.6 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
| CCSD | NC | NC | NC | NC | NC | NC | ||||||||||||
| CCSD=FULL | NC | NC | NC | NC | NC | NC | ||||||||||||
| CCSD(T) | NC | NC | NC | NC | NC | NC | NC | |||||||||||
| CCSD(T)=FULL | NC | NC | NC | 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 173.9 a 0.0 b |
183.6 a 0.0 b |
173.9 a 0.0 b |
184.4 a 0.0 b |
175.2 a 0.0 b |
175.3 a 0.0 b |
14.2 a 0.0 b |
||
| density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
| B3LYP | 171.4 a 0.0 b |
176.7 a 0.0 b |
171.7 a 0.0 b |
177.6 a 0.0 b |
146.6 a 0.0 b |
174.5 a 0.0 b |
20.6 a 0.0 b |
|||
| PBEPBE | 24.8 a 0.0 b |
|||||||||
| wB97X-D | NC | NC | NC | NC | NC | NC | ||||
| Moller Plesset perturbation | MP2 | 171.4 a 0.0 b |
182.8 a 0.0 b |
171.5 a 0.0 b |
184.1 a 0.0 b |
173.4 a 0.0 b |
173.1 a 0.0 b |
22.0 a 0.0 b |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
| MP2FC// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
| MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||
| MP4// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||
| MP4// B3LYP/6-31G* | 0.0 b |
||||
| MP4// MP2/6-31G* | 0.0 b |
||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
||
| CCSD(T)// HF/6-31G* | 0.0 b |
0.0 b |
|||
| CCSD// B3LYP/6-31G* | 0.0 b |
0.0 b |
|||
| CCSD(T)// B3LYP/6-31G* | 0.0 b |
0.0 b |
|||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
||||
| CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
|||
| CCSD(T)// MP2FC/6-31G* | 0.0 b |