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 | -2647.4753109 | -2647.8411043 | 0.3657935 | 0.0000000 | 2647.8411043 | ||||||
cm-1 | 585.0 | 362.1 | 222.9 | ||||||||
eV | -72041.467 | 0.073 | -72041.394 | -72051.421 | 0.045 | -72051.376 | 9.954 | 0.028 | 9.981 | 0.000 | 72051.421 |