| |
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 | -199.9144417 | -200.1636608 | 0.2492191 | 0.0000000 | 200.1636608 | ||||||
| cm-1 | 745.2 | 670.0 | 75.2 | ||||||||
| eV | -5439.949 | 0.092 | -5439.856 | -5446.730 | 0.083 | -5446.647 | 6.782 | 0.009 | 6.791 | 0.000 | 5446.730 |