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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 | -15.3830619 | -15.8065684 | 0.4235066 | 0.0000000 | 15.8065684 | ||||||
cm-1 | 1874.0 | 2747.3 | -873.2 | ||||||||
eV | -418.594 | 0.232 | -418.362 | -430.119 | 0.341 | -429.778 | 11.524 | -0.108 | 11.416 | 0.000 | 430.119 |