| |
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 | -2390.8714268 | -2391.2224541 | 0.3510273 | 0.0000000 | 2391.2224541 | ||||||
| cm-1 | 2752.6 | 2790.0 | -37.4 | ||||||||
| eV | -65058.920 | 0.341 | -65058.579 | -65068.472 | 0.346 | -65068.126 | 9.552 | -0.005 | 9.547 | 0.000 | 65068.472 |