| |
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 | -388.3337288 | -388.5852247 | 0.2514959 | 0.0000000 | 388.5852247 | ||||||
| cm-1 | 497.0 | 419.9 | 77.0 | ||||||||
| eV | -10567.098 | 0.062 | -10567.037 | -10573.942 | 0.052 | -10573.890 | 6.844 | 0.010 | 6.853 | 0.000 | 10573.942 |