| |
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 | -170.4321852 | -170.8234973 | 0.3913120 | 0.0000000 | 170.8234973 | ||||||
| cm-1 | 10309.7 | 10754.4 | -444.7 | ||||||||
| eV | -4637.696 | 1.278 | -4636.417 | -4648.344 | 1.333 | -4647.010 | 10.648 | -0.055 | 10.593 | 0.000 | 4648.344 |