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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 | -130.1180747 | -130.4883515 | 0.3702768 | 0.0000000 | 130.4883515 | ||||||
cm-1 | 3020.4 | 3105.5 | -85.1 | ||||||||
eV | -3540.693 | 0.374 | -3540.318 | -3550.769 | 0.385 | -3550.384 | 10.076 | -0.011 | 10.065 | 0.000 | 3550.769 |