| |
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 | -99.3216648 | -99.7972448 | 0.4755800 | 0.0000000 | 99.7972448 | ||||||
| cm-1 | 819.2 | 873.4 | -54.2 | ||||||||
| eV | -2702.680 | 0.102 | -2702.578 | -2715.621 | 0.108 | -2715.513 | 12.941 | -0.007 | 12.934 | 0.000 | 2715.621 |