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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 | -62.0645640 | -62.4451236 | 0.3805596 | -62.0644490 | 0.3806747 | ||||||
cm-1 | 776.5 | 512.9 | 263.6 | ||||||||
eV | -1688.863 | 0.096 | -1688.766 | -1699.218 | 0.064 | -1699.155 | 10.356 | 0.033 | 10.388 | -1688.860 | 10.359 |