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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 | -895.2244813 | -895.5954505 | 0.3709692 | 0.0000000 | 895.5954505 | ||||||
cm-1 | 3648.6 | 3128.4 | 520.3 | ||||||||
eV | -24360.297 | 0.452 | -24359.845 | -24370.392 | 0.388 | -24370.004 | 10.095 | 0.065 | 10.159 | 0.000 | 24370.392 |