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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 | -138.5719472 | -138.8976599 | 0.3257127 | 0.0000000 | 138.8976599 | ||||||
cm-1 | 5698.1 | 5204.3 | 493.7 | ||||||||
eV | -3770.734 | 0.706 | -3770.028 | -3779.598 | 0.645 | -3778.952 | 8.863 | 0.061 | 8.924 | 0.000 | 3779.598 |