![]() |
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 | -5147.8761570 | -5148.2664786 | 0.3903216 | 0.0000000 | 5148.2664786 | ||||||
cm-1 | 176.7 | 154.1 | 22.5 | ||||||||
eV | -140080.834 | 0.022 | -140080.812 | -140091.455 | 0.019 | -140091.436 | 10.621 | 0.003 | 10.624 | 0.000 | 140091.455 |