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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 | -852.9395875 | -853.2778700 | 0.3382825 | 0.0000000 | 853.2778700 | ||||||
cm-1 | 324.5 | 259.5 | 65.0 | ||||||||
eV | -23209.667 | 0.040 | -23209.626 | -23218.872 | 0.032 | -23218.839 | 9.205 | 0.008 | 9.213 | 0.000 | 23218.872 |