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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 | -957.6329364 | -957.9225225 | 0.2895860 | 0.0000000 | 957.9225225 | ||||||
cm-1 | 3779.0 | 3410.1 | 368.9 | ||||||||
eV | -26058.517 | 0.469 | -26058.049 | -26066.397 | 0.423 | -26065.975 | 7.880 | 0.046 | 7.926 | 0.000 | 26066.397 |