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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 | -138.4260854 | -138.7414891 | 0.3154036 | 0.0000000 | 138.7414891 | ||||||
cm-1 | 6034.4 | 5515.1 | 519.3 | ||||||||
eV | -3766.765 | 0.748 | -3766.017 | -3775.348 | 0.684 | -3774.664 | 8.583 | 0.064 | 8.647 | 0.000 | 3775.348 |