![]() |
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 | -5140.2161457 | -5140.6007571 | 0.3846114 | 0.0000000 | 5140.6007571 | ||||||
cm-1 | 190.6 | 167.5 | 23.0 | ||||||||
eV | -139872.395 | 0.024 | -139872.371 | -139882.860 | 0.021 | -139882.840 | 10.466 | 0.003 | 10.469 | 0.000 | 139882.860 |