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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 | -138.2337195 | -138.5591972 | 0.3254778 | 0.0000000 | 138.5591972 | ||||||
cm-1 | 5691.3 | 5253.4 | 437.8 | ||||||||
eV | -3761.531 | 0.706 | -3760.825 | -3770.388 | 0.651 | -3769.736 | 8.857 | 0.054 | 8.911 | 0.000 | 3770.388 |