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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 | -2544.9066476 | -2545.2281981 | 0.3215506 | 0.0000000 | 2545.2281981 | ||||||
cm-1 | 1149.4 | 1273.7 | -124.3 | ||||||||
eV | -69250.432 | 0.143 | -69250.289 | -69259.182 | 0.158 | -69259.024 | 8.750 | -0.015 | 8.734 | 0.000 | 69259.182 |