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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 | -76.6129645 | -76.8886631 | 0.2756987 | 0.0000000 | 76.8886631 | ||||||
cm-1 | 7021.6 | 7707.4 | -685.8 | ||||||||
eV | -2084.745 | 0.871 | -2083.874 | -2092.247 | 0.956 | -2091.291 | 7.502 | -0.085 | 7.417 | 0.000 | 2092.247 |