| |
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 | -2734.0273883 | -2734.3017644 | 0.2743760 | 0.0000000 | 2734.3017644 | ||||||
| cm-1 | 57.9 | 132.5 | -74.6 | ||||||||
| eV | -74396.669 | 0.007 | -74396.662 | -74404.135 | 0.016 | -74404.118 | 7.466 | -0.009 | 7.457 | 0.000 | 74404.135 |