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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 | -957.5088008 | -957.7959927 | 0.2871919 | 0.0000000 | 957.7959927 | ||||||
cm-1 | 3914.0 | 3537.6 | 376.3 | ||||||||
eV | -26055.140 | 0.485 | -26054.654 | -26062.954 | 0.439 | -26062.516 | 7.815 | 0.047 | 7.862 | 0.000 | 26062.954 |