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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 | -15.4749246 | -15.8923945 | 0.4174699 | 0.0000000 | 15.8923945 | ||||||
cm-1 | 1764.3 | 2735.6 | -971.4 | ||||||||
eV | -421.094 | 0.219 | -420.875 | -432.454 | 0.339 | -432.115 | 11.360 | -0.120 | 11.240 | 0.000 | 432.454 |