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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 | CF3CFCl2 | 374072 | 1,1-Dichlorotetrafluoroethane | ![]() |
|
b | CF2ClCF2Cl | 76142 | 1,2-Dichloro-1,1,2,2-tetrafluoroethane | 0.0 | ![]() |
semi-empirical | PM3 | -19.5 a 0.0 b |
---|---|---|
composite | G1 | 0.0 b |
G2MP2 | 0.0 b |
|
G2 | 0.0 b |
|
G3 | 0.0 b |
|
G3B3 | -79.0 a 0.0 b |
|
G4 | 0.0 b |
|
CBS-Q | 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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-13.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-11.8 a 0.0 b |
0.0 b |
0.0 b |
-11.6 a 0.0 b |
||
ROHF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||
density functional | BLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-5.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
B1B95 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-6.1 a 0.0 b |
0.0 b |
0.0 b |
-6.3 a 0.0 b |
|||
B3LYPultrafine | 0.0 b |
0.0 b |
|||||||||||||||
B3PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
mPW1PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
M06-2X | 0.0 b |
-21.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
PBEPBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
TPSSh | -8.4 a 0.0 b |
-5.9 a 0.0 b |
-6.6 a 0.0 b |
-7.1 a 0.0 b |
|||||||||||||
wB97X-D | -21.0 a 0.0 b |
-10.1 a 0.0 b |
-7.4 a 0.0 b |
-12.1 a 0.0 b |
-7.7 a 0.0 b |
-7.4 a 0.0 b |
-8.4 a 0.0 b |
-7.8 a 0.0 b |
|||||||||
B97D3 | -16.1 a 0.0 b |
-8.0 a 0.0 b |
-6.1 a 0.0 b |
-10.2 a 0.0 b |
-7.4 a 0.0 b |
-6.4 a 0.0 b |
-7.2 a 0.0 b |
-6.4 a 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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-12.0 a 0.0 b |
0.0 b |
0.0 b |
-15.8 a 0.0 b |
0.0 b |
0.0 b |
-10.8 a 0.0 b |
0.0 b |
0.0 b |
|||
MP2=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
MP3 | 0.0 b |
||||||||||||||||
MP3=FULL | -10.8 a 0.0 b |
-5.9 a 0.0 b |
|||||||||||||||
MP4 | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||
B2PLYP | NC | ||||||||||||||||
Configuration interaction | CID | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
CISD | 0.0 b |
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-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
QCISD(T) | 0.0 b |
0.0 b |
|||||||||||||||
Coupled Cluster | CCD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
CCSD | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||
CCSD(T) | 0.0 b |
0.0 b |
|||||||||||||||
CCSD(T)=FULL | 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-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 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-12.1 a 0.0 b |
||
density functional | B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-6.9 a 0.0 b |
||
PBEPBE | -6.1 a 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-12.8 a 0.0 b |