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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 | -397.5987746 | -397.8245369 | 0.2257623 | 0.0000000 | 397.8245369 | ||||||
cm-1 | 104.1 | 31.0 | 73.0 | ||||||||
eV | -10819.213 | 0.013 | -10819.200 | -10825.356 | 0.004 | -10825.352 | 6.143 | 0.009 | 6.152 | 0.000 | 10825.356 |