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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 | -854.0426497 | -854.3998737 | 0.3572240 | 0.0000000 | 854.3998737 | ||||||
cm-1 | 320.7 | 258.1 | 62.6 | ||||||||
eV | -23239.682 | 0.040 | -23239.643 | -23249.403 | 0.032 | -23249.371 | 9.721 | 0.008 | 9.728 | 0.000 | 23249.403 |