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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 | -702.4020659 | -702.7418000 | 0.3397341 | 0.0000000 | 702.7418000 | ||||||
cm-1 | 277.6 | 220.5 | 57.1 | ||||||||
eV | -19113.332 | 0.034 | -19113.298 | -19122.577 | 0.027 | -19122.550 | 9.245 | 0.007 | 9.252 | 0.000 | 19122.577 |