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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 | -340.4433937 | -340.8049869 | 0.3615932 | 0.0000000 | 340.8049869 | ||||||
cm-1 | 2861.7 | 2810.4 | 51.4 | ||||||||
eV | -9263.936 | 0.355 | -9263.581 | -9273.775 | 0.348 | -9273.427 | 9.839 | 0.006 | 9.846 | 0.000 | 9273.775 |