| |
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 | -437.4493406 | -437.7526356 | 0.3032949 | 0.0000000 | 437.7526356 | ||||||
| cm-1 | 9532.3 | 9701.5 | -169.2 | ||||||||
| eV | -11903.602 | 1.182 | -11902.420 | -11911.855 | 1.203 | -11910.652 | 8.253 | -0.021 | 8.232 | 0.000 | 11911.855 |