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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 | -958.0559192 | -958.3935586 | 0.3376394 | 0.0000000 | 958.3935586 | ||||||
cm-1 | 1144.5 | 879.4 | 265.1 | ||||||||
eV | -26070.027 | 0.142 | -26069.885 | -26079.215 | 0.109 | -26079.106 | 9.188 | 0.033 | 9.221 | 0.000 | 26079.215 |