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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 | -2645.6867278 | -2646.0700070 | 0.3832792 | 0.0000000 | 2646.0700070 | ||||||
cm-1 | 440.6 | 329.9 | 110.7 | ||||||||
eV | -71992.797 | 0.055 | -71992.743 | -72003.227 | 0.041 | -72003.186 | 10.430 | 0.014 | 10.443 | 0.000 | 72003.227 |