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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 | -399.0121829 | -399.2358567 | 0.2236738 | -399.0046169 | 0.2312398 | ||||||
cm-1 | 98.3 | 10.5 | 87.8 | ||||||||
eV | -10857.674 | 0.012 | -10857.661 | -10863.760 | 0.001 | -10863.759 | 6.086 | 0.011 | 6.097 | -10857.468 | 6.292 |