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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 | -76.1696273 | -76.5869435 | 0.4173162 | 0.0000000 | 76.5869435 | ||||||
cm-1 | 3110.3 | 3063.0 | 47.3 | ||||||||
eV | -2072.681 | 0.386 | -2072.295 | -2084.037 | 0.380 | -2083.657 | 11.356 | 0.006 | 11.362 | 0.000 | 2084.037 |