| |
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 | -437.4204719 | -437.7256137 | 0.3051418 | -437.4192441 | 0.3063696 | ||||||
| cm-1 | 9548.0 | 9712.1 | -164.1 | ||||||||
| eV | -11902.816 | 1.184 | -11901.633 | -11911.120 | 1.204 | -11909.916 | 8.303 | -0.020 | 8.283 | -11902.783 | 8.337 |