| |
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 | -113.7240405 | -113.9698074 | 0.2457669 | 0.0000000 | 113.9698074 | ||||||
| cm-1 | 8461.7 | 7838.6 | 623.1 | ||||||||
| eV | -3094.589 | 1.049 | -3093.539 | -3101.276 | 0.972 | -3100.304 | 6.688 | 0.077 | 6.765 | 0.000 | 3101.276 |