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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 | -404.7429223 | -404.9837257 | 0.2408034 | 0.0000000 | 404.9837257 | ||||||
cm-1 | 151.6 | 263.2 | -111.5 | ||||||||
eV | -11013.615 | 0.019 | -11013.596 | -11020.168 | 0.033 | -11020.135 | 6.553 | -0.014 | 6.539 | 0.000 | 11020.168 |