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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 | -957.5735299 | -957.8660032 | 0.2924734 | 0.0000000 | 957.8660032 | ||||||
cm-1 | 3717.9 | 3386.6 | 331.3 | ||||||||
eV | -26056.901 | 0.461 | -26056.440 | -26064.860 | 0.420 | -26064.440 | 7.959 | 0.041 | 8.000 | 0.000 | 26064.860 |