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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 | -15.4014535 | -15.8187893 | 0.4173359 | 0.0000000 | 15.8187893 | ||||||
cm-1 | 1809.2 | 2780.3 | -971.1 | ||||||||
eV | -419.095 | 0.224 | -418.871 | -430.451 | 0.345 | -430.106 | 11.356 | -0.120 | 11.236 | 0.000 | 430.451 |