| |
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 | -113.5433731 | -113.8409546 | 0.2975815 | 0.0000000 | 113.8409546 | ||||||
| cm-1 | 3501.2 | 2764.7 | 736.5 | ||||||||
| eV | -3089.672 | 0.434 | -3089.238 | -3097.770 | 0.343 | -3097.427 | 8.098 | 0.091 | 8.189 | 0.000 | 3097.770 |