![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -2646.0200462 | -2646.3994324 | 0.3793863 | 0.0000000 | 2646.3994324 | ||||||
cm-1 | 447.2 | 353.6 | 93.5 | ||||||||
eV | -72001.867 | 0.055 | -72001.812 | -72012.191 | 0.044 | -72012.147 | 10.324 | 0.012 | 10.335 | 0.000 | 72012.191 |