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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 | -184.1633729 | -184.6350646 | 0.4716918 | 0.0000000 | 184.6350646 | ||||||
cm-1 | 1930.5 | 2343.1 | -412.6 | ||||||||
eV | -5011.340 | 0.239 | -5011.101 | -5024.176 | 0.291 | -5023.885 | 12.835 | -0.051 | 12.784 | 0.000 | 5024.176 |