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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 | -93.7587645 | -94.0725420 | 0.3137775 | 0.0000000 | 94.0725420 | ||||||
cm-1 | 7774.7 | 8507.0 | -732.4 | ||||||||
eV | -2551.306 | 0.964 | -2550.342 | -2559.844 | 1.055 | -2558.789 | 8.538 | -0.091 | 8.448 | 0.000 | 2559.844 |