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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 | -896.8232636 | -897.1778818 | 0.3546182 | 0.0000000 | 897.1778818 | ||||||
cm-1 | 3732.2 | 3212.2 | 520.0 | ||||||||
eV | -24403.802 | 0.463 | -24403.339 | -24413.452 | 0.398 | -24413.053 | 9.650 | 0.064 | 9.714 | 0.000 | 24413.452 |