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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 | -94.2742586 | -94.6331593 | 0.3589007 | 0.0000000 | 94.6331593 | ||||||
cm-1 | 7594.3 | 8414.5 | -820.2 | ||||||||
eV | -2565.333 | 0.942 | -2564.391 | -2575.099 | 1.043 | -2574.056 | 9.766 | -0.102 | 9.664 | 0.000 | 2575.099 |