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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 | -130.0827265 | -130.4523915 | 0.3696650 | 0.0000000 | 130.4523915 | ||||||
cm-1 | 2883.7 | 2975.9 | -92.2 | ||||||||
eV | -3539.731 | 0.358 | -3539.373 | -3549.790 | 0.369 | -3549.421 | 10.059 | -0.011 | 10.048 | 0.000 | 3549.790 |