| |
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 | -474.4962690 | -474.8177340 | 0.3214650 | 0.0000000 | 474.8177340 | ||||||
| cm-1 | 503.7 | 414.7 | 89.0 | ||||||||
| eV | -12911.700 | 0.062 | -12911.638 | -12920.448 | 0.051 | -12920.396 | 8.748 | 0.011 | 8.759 | 0.000 | 12920.448 |