![]() |
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 | -15.4523035 | -15.8711177 | 0.4188142 | 0.0000000 | 15.8711177 | ||||||
cm-1 | 1780.6 | 2743.9 | -963.2 | ||||||||
eV | -420.479 | 0.221 | -420.258 | -431.875 | 0.340 | -431.535 | 11.397 | -0.119 | 11.277 | 0.000 | 431.875 |