![]() |
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 | -896.7851211 | -897.1707273 | 0.3856062 | 0.0000000 | 897.1707273 | ||||||
cm-1 | 3606.0 | 2984.6 | 621.4 | ||||||||
eV | -24402.764 | 0.447 | -24402.317 | -24413.257 | 0.370 | -24412.887 | 10.493 | 0.077 | 10.570 | 0.000 | 24413.257 |