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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 | -30.5919328 | -30.9429447 | 0.3510119 | 0.0000000 | 30.9429447 | ||||||
cm-1 | 5608.5 | 5081.4 | 527.2 | ||||||||
eV | -832.449 | 0.695 | -831.753 | -842.000 | 0.630 | -841.370 | 9.552 | 0.065 | 9.617 | 0.000 | 842.000 |