| |
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 | -2238.4882866 | -2238.8442548 | 0.3559682 | 0.0000000 | 2238.8442548 | ||||||
| cm-1 | 4624.2 | 4646.6 | -22.5 | ||||||||
| eV | -60912.364 | 0.573 | -60911.791 | -60922.050 | 0.576 | -60921.474 | 9.686 | -0.003 | 9.684 | 0.000 | 60922.050 |