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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -896.0113760 | -896.4601804 | 0.4488044 | 0.0000000 | 896.4601804 | ||||||
cm-1 | 2853.6 | 2413.5 | 440.2 | ||||||||
eV | -24381.709 | 0.354 | -24381.356 | -24393.922 | 0.299 | -24393.623 | 12.213 | 0.055 | 12.267 | 0.000 | 24393.922 |