![]() |
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 | C2H5NH+ | 9000909 | Protonated Aziridine | ![]() |
|
b | C2H6N+ | 9000916 | aziridine, protonated | ![]() |
semi-empirical | AM1 | 1006.7 a 1006.7 b |
---|---|---|
PM3 | 1026.0 a 1026.0 b |
|
PM6 | 954.6 a 954.6 b |
|
composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | NC NC |
|
G3B3 | NC NC |
|
G4 | NC NC |
|
CBS-Q | NC NC |