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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 | -138.6242229 | -138.9427055 | 0.3184826 | 0.0000000 | 138.9427055 | ||||||
cm-1 | 6029.6 | 5554.0 | 475.5 | ||||||||
eV | -3772.157 | 0.748 | -3771.409 | -3780.823 | 0.689 | -3780.135 | 8.666 | 0.059 | 8.725 | 0.000 | 3780.823 |