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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 | -14.9062235 | -15.2100318 | 0.3038083 | 0.0000000 | 15.2100318 | ||||||
cm-1 | 1084.3 | 1009.3 | 75.0 | ||||||||
eV | -405.619 | 0.134 | -405.485 | -413.886 | 0.125 | -413.761 | 8.267 | 0.009 | 8.276 | 0.000 | 413.886 |