| |
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 | -797.2865002 | -797.6169177 | 0.3304174 | 0.0000000 | 797.6169177 | ||||||
| cm-1 | 3975.0 | 3880.9 | 94.1 | ||||||||
| eV | -21695.269 | 0.493 | -21694.776 | -21704.260 | 0.481 | -21703.779 | 8.991 | 0.012 | 9.003 | 0.000 | 21704.260 |