| |
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 | -38.0703786 | -38.4623809 | 0.3920023 | 0.0000000 | 38.4623809 | ||||||
| cm-1 | 1342.8 | 1328.8 | 14.0 | ||||||||
| eV | -1035.948 | 0.166 | -1035.781 | -1046.615 | 0.165 | -1046.450 | 10.667 | 0.002 | 10.669 | 0.000 | 1046.615 |