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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 | -138.6031135 | -138.9313123 | 0.3281988 | 0.0000000 | 138.9313123 | ||||||
cm-1 | 5747.2 | 5269.1 | 478.1 | ||||||||
eV | -3771.583 | 0.713 | -3770.870 | -3780.513 | 0.653 | -3779.860 | 8.931 | 0.059 | 8.990 | 0.000 | 3780.513 |