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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 | -237.0705847 | -237.3752605 | 0.3046758 | 0.0000000 | 237.3752605 | ||||||
cm-1 | 4544.6 | 4135.3 | 409.3 | ||||||||
eV | -6451.019 | 0.563 | -6450.455 | -6459.309 | 0.513 | -6458.797 | 8.291 | 0.051 | 8.341 | 0.000 | 6459.309 |