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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 | -399.0529062 | -399.2786744 | 0.2257682 | 0.0000000 | 399.2786744 | ||||||
cm-1 | 99.4 | 21.8 | 77.6 | ||||||||
eV | -10858.782 | 0.012 | -10858.769 | -10864.925 | 0.003 | -10864.923 | 6.143 | 0.010 | 6.153 | 0.000 | 10864.925 |