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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 | -243.3575670 | -243.7399116 | 0.3823446 | 0.0000000 | 243.7399116 | ||||||
cm-1 | 2867.5 | 3861.2 | -993.7 | ||||||||
eV | -6622.096 | 0.356 | -6621.741 | -6632.500 | 0.479 | -6632.022 | 10.404 | -0.123 | 10.281 | 0.000 | 6632.500 |