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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 | -497.4273758 | -497.7918850 | 0.3645093 | 0.0000000 | 497.7918850 | ||||||
cm-1 | 493.2 | 407.2 | 86.0 | ||||||||
eV | -13535.687 | 0.061 | -13535.626 | -13545.606 | 0.050 | -13545.556 | 9.919 | 0.011 | 9.929 | 0.000 | 13545.606 |