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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 | -0.2219189 | -0.3963729 | 0.1744540 | 0.0000000 | 0.3963729 | ||||||
cm-1 | 53.1 | 82.5 | -29.3 | ||||||||
eV | -6.039 | 0.007 | -6.032 | -10.786 | 0.010 | -10.776 | 4.747 | -0.004 | 4.743 | 0.000 | 10.786 |