![]() |
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 | -2236.3119472 | -2236.6682791 | 0.3563318 | 0.0000000 | 2236.6682791 | ||||||
cm-1 | 4755.8 | 4739.8 | 16.0 | ||||||||
eV | -60853.143 | 0.590 | -60852.553 | -60862.839 | 0.588 | -60862.251 | 9.696 | 0.002 | 9.698 | 0.000 | 60862.839 |