| |
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 | -93.7435520 | -94.0096144 | 0.2660624 | 0.0000000 | 94.0096144 | ||||||
| cm-1 | 5901.0 | 5463.4 | 437.5 | ||||||||
| eV | -2550.892 | 0.732 | -2550.160 | -2558.132 | 0.677 | -2557.454 | 7.240 | 0.054 | 7.294 | 0.000 | 2558.132 |