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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 | -75.3538206 | -75.7831636 | 0.4293430 | -75.3272598 | 0.4559038 | ||||||
cm-1 | 657.3 | 899.5 | -242.2 | ||||||||
eV | -2050.482 | 0.081 | -2050.400 | -2062.165 | 0.112 | -2062.053 | 11.683 | -0.030 | 11.653 | -2049.759 | 12.406 |