| |
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 | -674.7707643 | -675.0298774 | 0.2591132 | 0.0000000 | 675.0298774 | ||||||
| cm-1 | 53.9 | 197.9 | -144.1 | ||||||||
| eV | -18361.446 | 0.007 | -18361.440 | -18368.497 | 0.025 | -18368.473 | 7.051 | -0.018 | 7.033 | 0.000 | 18368.497 |