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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 | -15.4211684 | -15.8492979 | 0.4281295 | 0.0000000 | 15.8492979 | ||||||
cm-1 | 1799.4 | 2752.3 | -953.0 | ||||||||
eV | -419.631 | 0.223 | -419.408 | -431.281 | 0.341 | -430.940 | 11.650 | -0.118 | 11.532 | 0.000 | 431.281 |