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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 | -5144.5899961 | -5144.9708955 | 0.3808994 | 0.0000000 | 5144.9708955 | ||||||
cm-1 | 169.5 | 156.4 | 13.2 | ||||||||
eV | -139991.413 | 0.021 | -139991.392 | -140001.778 | 0.019 | -140001.759 | 10.365 | 0.002 | 10.366 | 0.000 | 140001.778 |