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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 | -957.5230444 | -957.8138564 | 0.2908121 | 0.0000000 | 957.8138564 | ||||||
cm-1 | 3789.4 | 3423.5 | 365.9 | ||||||||
eV | -26055.527 | 0.470 | -26055.057 | -26063.441 | 0.424 | -26063.016 | 7.913 | 0.045 | 7.959 | 0.000 | 26063.441 |