| |
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 | -533.9083105 | -534.3229527 | 0.4146422 | 0.0000000 | 534.3229527 | ||||||
| cm-1 | 539.3 | 608.2 | -68.8 | ||||||||
| eV | -14528.384 | 0.067 | -14528.317 | -14539.667 | 0.075 | -14539.592 | 11.283 | -0.009 | 11.274 | 0.000 | 14539.667 |