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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | CH(CN)3 | 454502 | tricyanomethane | ![]() |
|
| b | HN=C=C(CN)2 | 50655522 | Dicyanoketenimine | ![]() |
| semi-empirical | AM1 | 521.9 a 574.5 b |
|---|---|---|
| PM3 | 573.5 a 619.9 b |
|
| PM6 | 548.5 a 449.6 b |
|
| composite | G1 | NC NC |
| G2MP2 | NC NC |
|
| G2 | NC NC |
|
| G3 | NC NC |
|
| G3B3 | NC NC |
|
| G4 | NC NC |
|
| CBS-Q | NC NC |