| |
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 | -477.6762349 | -477.9956038 | 0.3193689 | 0.0000000 | 477.9956038 | ||||||
| cm-1 | 15673.4 | 15957.7 | -284.2 | ||||||||
| eV | -12998.231 | 1.943 | -12996.288 | -13006.922 | 1.978 | -13004.943 | 8.690 | -0.035 | 8.655 | 0.000 | 13006.922 |