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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 | -399.0048133 | -399.2131733 | 0.2083600 | 0.0000000 | 399.2131733 | ||||||
cm-1 | 102.2 | 1.2 | 101.0 | ||||||||
eV | -10857.473 | 0.013 | -10857.460 | -10863.143 | 0.000 | -10863.143 | 5.670 | 0.013 | 5.682 | 0.000 | 10863.143 |