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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 | -2863.3697499 | -2863.6423625 | 0.2726125 | 0.0000000 | 2863.6423625 | ||||||
cm-1 | 244.3 | 191.3 | 53.0 | ||||||||
eV | -77916.253 | 0.030 | -77916.223 | -77923.672 | 0.024 | -77923.648 | 7.418 | 0.007 | 7.425 | 0.000 | 77923.672 |