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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 | -162.1791141 | -162.3920666 | 0.2129525 | 0.0000000 | 162.3920666 | ||||||
| cm-1 | 128.5 | 528.7 | -400.2 | ||||||||
| eV | -4413.118 | 0.016 | -4413.102 | -4418.913 | 0.066 | -4418.847 | 5.795 | -0.050 | 5.745 | 0.000 | 4418.913 |