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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 | -187.6341594 | -188.1229026 | 0.4887432 | 0.0000000 | 188.1229026 | ||||||
cm-1 | 1709.2 | 2402.1 | -692.9 | ||||||||
eV | -5105.785 | 0.212 | -5105.573 | -5119.085 | 0.298 | -5118.787 | 13.299 | -0.086 | 13.213 | 0.000 | 5119.085 |