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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 | -14.7160926 | -14.8717578 | 0.1556652 | 0.0000000 | 14.8717578 | ||||||
cm-1 | 117.0 | 152.6 | -35.6 | ||||||||
eV | -400.445 | 0.015 | -400.431 | -404.681 | 0.019 | -404.662 | 4.236 | -0.004 | 4.231 | 0.000 | 404.681 |