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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 | -596.0693922 | -596.4178843 | 0.3484920 | 0.0000000 | 596.4178843 | ||||||
cm-1 | 1186.1 | 1007.6 | 178.5 | ||||||||
eV | -16219.873 | 0.147 | -16219.726 | -16229.356 | 0.125 | -16229.231 | 9.483 | 0.022 | 9.505 | 0.000 | 16229.356 |