| |
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 | -671.0927890 | -671.2995741 | 0.2067851 | 0.0000000 | 671.2995741 | ||||||
| cm-1 | 61.1 | 187.3 | -126.2 | ||||||||
| eV | -18261.363 | 0.008 | -18261.356 | -18266.990 | 0.023 | -18266.967 | 5.627 | -0.016 | 5.611 | 0.000 | 18266.990 |