| |
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 | -626.1523793 | -626.4569395 | 0.3045603 | 0.0000000 | 626.4569395 | ||||||
| cm-1 | 211.0 | 247.8 | -36.9 | ||||||||
| eV | -17038.473 | 0.026 | -17038.447 | -17046.760 | 0.031 | -17046.730 | 8.288 | -0.005 | 8.283 | 0.000 | 17046.760 |