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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 | -402.9270787 | -403.1854836 | 0.2584049 | 0.0000000 | 403.1854836 | ||||||
cm-1 | 154.0 | 270.3 | -116.3 | ||||||||
eV | -10964.203 | 0.019 | -10964.184 | -10971.235 | 0.034 | -10971.201 | 7.032 | -0.014 | 7.017 | 0.000 | 10971.235 |