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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 | -14.8388776 | -15.2846324 | 0.4457547 | 0.0000000 | 15.2846324 | ||||||
cm-1 | 1215.5 | 1339.1 | -123.6 | ||||||||
eV | -403.786 | 0.151 | -403.636 | -415.916 | 0.166 | -415.750 | 12.130 | -0.015 | 12.114 | 0.000 | 415.916 |