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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 | -15.3879043 | -15.8031977 | 0.4152934 | -15.3746402 | 0.4285575 | ||||||
cm-1 | 1731.0 | 2766.9 | -1035.9 | ||||||||
eV | -418.726 | 0.215 | -418.512 | -430.027 | 0.343 | -429.684 | 11.301 | -0.128 | 11.172 | -418.365 | 11.662 |