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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 | -115.0211663 | -115.4175178 | 0.3963515 | 0.0000000 | 115.4175178 | ||||||
cm-1 | 10100.6 | 10855.1 | -754.6 | ||||||||
eV | -3129.885 | 1.252 | -3128.633 | -3140.670 | 1.346 | -3139.325 | 10.785 | -0.094 | 10.692 | 0.000 | 3140.670 |