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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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 | -38.0785417 | -38.4716445 | 0.3931028 | 0.0000000 | 38.4716445 | ||||||
| cm-1 | 1457.3 | 1442.0 | 15.4 | ||||||||
| eV | -1036.170 | 0.181 | -1035.989 | -1046.867 | 0.179 | -1046.688 | 10.697 | 0.002 | 10.699 | 0.000 | 1046.867 |