| |
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 | -588.7893041 | -589.1222163 | 0.3329122 | 0.0000000 | 589.1222163 | ||||||
| cm-1 | 1994.7 | 1776.4 | 218.3 | ||||||||
| eV | -16021.772 | 0.247 | -16021.524 | -16030.831 | 0.220 | -16030.611 | 9.059 | 0.027 | 9.086 | 0.000 | 16030.831 |