![]() |
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 | -396.7760466 | -396.8197747 | 0.0437282 | 0.0000000 | 396.8197747 | ||||||
cm-1 | 95.9 | 172.0 | -76.1 | ||||||||
eV | -10796.825 | 0.012 | -10796.813 | -10798.015 | 0.021 | -10797.994 | 1.190 | -0.009 | 1.180 | 0.000 | 10798.015 |