| |
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 | -113.9322093 | -114.3483799 | 0.4161707 | 0.0000000 | 114.3483799 | ||||||
| cm-1 | 5144.1 | 5623.5 | -479.3 | ||||||||
| eV | -3100.253 | 0.638 | -3099.615 | -3111.578 | 0.697 | -3110.880 | 11.325 | -0.059 | 11.265 | 0.000 | 3111.578 |