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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers | |
| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | C6H4F2 | 372189 | metadifluorobenzene | 0.0 | ![]() |
| b | C6H4F2 | 540363 | 1,4-difluorobenzene | 2.5 | ![]() |
| c | C6H4F2 | 367113 | orthodifluorobenzene | 26.2 | ![]() |
| semi-empirical | PM3 | 0.0 a 0.2 b 225.0 c |
|---|---|---|
| PM6 | -88.4 b |
|
| composite | G1 | NC NC |
| G2MP2 | NC NC |
|
| G2 | NC NC |
|
| G3 | NC NC |
|
| G3B3 | NC NC |
|
| G3MP2 | NC NC |
|
| G4 | NC NC |
|
| CBS-Q | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC NC |
NC |
NC |
NC NC |
NC |
NC |
NC NC |
NC NC |
|
| density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
| BLYP | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||
| B1B95 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
| B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC NC |
NC |
NC |
NC NC |
NC |
NC |
NC NC |
|||
| B3LYPultrafine | NC |
NC NC |
||||||||||||||||||
| B3PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||
| mPW1PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||
| M06-2X | 0.0 a 18.1 c |
NC NC |
||||||||||||||||||
| PBEPBE | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||
| PBE1PBE | NC NC |
|||||||||||||||||||
| HSEh1PBE | NC |
NC |
NC NC |
NC |
||||||||||||||||
| TPSSh | NC NC |
NC NC |
NC |
NC NC |
||||||||||||||||
| wB97X-D | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||
| B97D3 | NC |
NC |
NC |
NC |
NC |
0.0 a 15.6 c |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
| MP2=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
| MP3 | NC NC |
|||||||||||||||||||
| MP3=FULL | NC NC |
NC NC |
||||||||||||||||||
| MP4 | NC |
NC |
NC |
|||||||||||||||||
| B2PLYP | NC NC |
NC NC |
||||||||||||||||||
| Configuration interaction | CID | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
| CISD | NC NC |
NC NC |
NC NC |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
|||||||||||
| Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
| density functional | B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
| PBEPBE | NC |
|||||||||
| Moller Plesset perturbation | MP2 | NC |
NC |
NC |
NC |
NC |