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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 | -5148.5399711 | -5148.9313603 | 0.3913891 | 0.0000000 | 5148.9313603 | ||||||
cm-1 | 180.4 | 155.1 | 25.4 | ||||||||
eV | -140098.897 | 0.022 | -140098.875 | -140109.548 | 0.019 | -140109.528 | 10.650 | 0.003 | 10.653 | 0.000 | 140109.548 |