| |
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 | -472.4261001 | -472.7448553 | 0.3187552 | 0.0000000 | 472.7448553 | ||||||
| cm-1 | 474.9 | 397.4 | 77.5 | ||||||||
| eV | -12855.368 | 0.059 | -12855.309 | -12864.042 | 0.049 | -12863.992 | 8.674 | 0.010 | 8.683 | 0.000 | 12864.042 |