![]() |
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 | ClFH+ | 70110633 | Chlorine fluoride, F-protonated | ![]() |
|
b | FClH+ | 70110644 | Chlorine fluoride, Cl-protonated | ![]() |
semi-empirical | AM1 | 856.2 a 974.9 b |
---|---|---|
PM3 | 883.4 a 851.8 b |
|
PM6 | 1064.4 a 826.0 b |
|
composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | NC NC |
|
G3B3 | NC NC |
|
G4 | NC NC |
|
CBS-Q | NC NC |