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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 | -15.4077839 | -15.8301533 | 0.4223694 | 0.0000000 | 15.8301533 | ||||||
cm-1 | 1710.3 | 2762.3 | -1052.0 | ||||||||
eV | -419.267 | 0.212 | -419.055 | -430.760 | 0.342 | -430.418 | 11.493 | -0.130 | 11.363 | 0.000 | 430.760 |