| |
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 | -1044.5429548 | -1044.8265779 | 0.2836231 | 0.0000000 | 1044.8265779 | ||||||
| cm-1 | 809.2 | 760.2 | 49.0 | ||||||||
| eV | -28423.459 | 0.100 | -28423.359 | -28431.177 | 0.094 | -28431.083 | 7.718 | 0.006 | 7.724 | 0.000 | 28431.177 |