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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 | -198.4781217 | -199.0416915 | 0.5635698 | 0.0000000 | 199.0416915 | ||||||
cm-1 | 542.5 | 457.2 | 85.3 | ||||||||
eV | -5400.864 | 0.067 | -5400.797 | -5416.200 | 0.057 | -5416.143 | 15.336 | 0.011 | 15.346 | 0.000 | 5416.200 |