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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 | -138.5589979 | -138.8853094 | 0.3263115 | 0.0000000 | 138.8853094 | ||||||
cm-1 | 5888.9 | 5382.8 | 506.1 | ||||||||
eV | -3770.382 | 0.730 | -3769.652 | -3779.261 | 0.667 | -3778.594 | 8.879 | 0.063 | 8.942 | 0.000 | 3779.261 |