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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 | -138.5892200 | -138.9166643 | 0.3274444 | 0.0000000 | 138.9166643 | ||||||
cm-1 | 5724.6 | 5232.8 | 491.7 | ||||||||
eV | -3771.204 | 0.710 | -3770.495 | -3780.115 | 0.649 | -3779.466 | 8.910 | 0.061 | 8.971 | 0.000 | 3780.115 |