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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 | -136.0752820 | -136.4261436 | 0.3508616 | -136.0575823 | 0.3685613 | ||||||
cm-1 | 798.7 | 604.4 | 194.3 | ||||||||
eV | -3702.797 | 0.099 | -3702.698 | -3712.344 | 0.075 | -3712.269 | 9.547 | 0.024 | 9.572 | -3702.315 | 10.029 |