| |
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 | -793.9338484 | -794.3019589 | 0.3681105 | 0.0000000 | 794.3019589 | ||||||
| cm-1 | 397.7 | 340.7 | 56.9 | ||||||||
| eV | -21604.039 | 0.049 | -21603.989 | -21614.056 | 0.042 | -21614.013 | 10.017 | 0.007 | 10.024 | 0.000 | 21614.056 |