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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 | -94.2727694 | -94.6348757 | 0.3621063 | 0.0000000 | 94.6348757 | ||||||
cm-1 | 7648.0 | 8441.1 | -793.1 | ||||||||
eV | -2565.293 | 0.948 | -2564.344 | -2575.146 | 1.047 | -2574.099 | 9.853 | -0.098 | 9.755 | 0.000 | 2575.146 |