![]() |
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 | -5143.0382108 | -5143.4269093 | 0.3886985 | 0.0000000 | 5143.4269093 | ||||||
cm-1 | 177.5 | 156.0 | 21.5 | ||||||||
eV | -139949.187 | 0.022 | -139949.165 | -139959.764 | 0.019 | -139959.745 | 10.577 | 0.003 | 10.580 | 0.000 | 139959.764 |