| |
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 | NCNH3+ | 9000800 | Cyanamide, protonated | ![]() |
|
| b | HNCNH2+ | 9000801 | diiminomethane, protonated | ![]() |
|
| c | NH3CN+ | 9000922 | cyanamide, amine protonated | ![]() |
|
| d | NH2CNH+ | 53768404 | cyanamide, cn protonated | ![]() |
| semi-empirical | AM1 | 1030.2 a 975.3 b 1030.2 c 972.4 d |
|---|---|---|
| PM3 | 1041.6 a 986.8 b 1041.6 c 980.7 d |
|
| PM6 | 1026.1 a 965.9 b 1026.1 c 960.4 d |
|
| composite | G1 | NC NC NC NC |
| G2MP2 | NC NC NC NC |
|
| G2 | NC NC NC NC |
|
| G3 | NC NC NC NC |
|
| G3B3 | NC NC NC NC |
|
| G4 | NC NC NC NC |
|
| CBS-Q | NC NC NC NC |