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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 | -128.3589562 | -128.6524495 | 0.2934933 | 0.0000000 | 128.6524495 | ||||||
cm-1 | 2495.6 | 2648.3 | -152.6 | ||||||||
eV | -3492.825 | 0.309 | -3492.515 | -3500.811 | 0.328 | -3500.483 | 7.986 | -0.019 | 7.967 | 0.000 | 3500.811 |