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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 | -5089.0586973 | -5089.3446227 | 0.2859254 | 0.0000000 | 5089.3446227 | ||||||
cm-1 | 170.2 | 178.5 | -8.3 | ||||||||
eV | -138480.330 | 0.021 | -138480.309 | -138488.110 | 0.022 | -138488.088 | 7.780 | -0.001 | 7.779 | 0.000 | 138488.110 |