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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 | -168.1333788 | -168.4638881 | 0.3305093 | 0.0000000 | 168.4638881 | ||||||
cm-1 | 9720.8 | 10436.4 | -715.6 | ||||||||
eV | -4575.142 | 1.205 | -4573.937 | -4584.136 | 1.294 | -4582.842 | 8.994 | -0.089 | 8.905 | 0.000 | 4584.136 |