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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 | -136.8540177 | -137.1227375 | 0.2687198 | 0.0000000 | 137.1227375 | ||||||
cm-1 | 5236.2 | 5151.3 | 84.8 | ||||||||
eV | -3723.987 | 0.649 | -3723.338 | -3731.299 | 0.639 | -3730.661 | 7.312 | 0.011 | 7.323 | 0.000 | 3731.299 |