| |
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 | -629.2400398 | -629.5155624 | 0.2755226 | 0.0000000 | 629.5155624 | ||||||
| cm-1 | 172.4 | 272.1 | -99.7 | ||||||||
| eV | -17122.492 | 0.021 | -17122.471 | -17129.990 | 0.034 | -17129.956 | 7.497 | -0.012 | 7.485 | 0.000 | 17129.990 |