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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 | -2648.9927494 | -2649.3741072 | 0.3813578 | 0.0000000 | 2649.3741072 | ||||||
cm-1 | 442.4 | 353.9 | 88.5 | ||||||||
eV | -72082.759 | 0.055 | -72082.704 | -72093.136 | 0.044 | -72093.092 | 10.377 | 0.011 | 10.388 | 0.000 | 72093.136 |