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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 | -94.0028393 | -94.3569723 | 0.3541330 | 0.0000000 | 94.3569723 | ||||||
cm-1 | 7851.7 | 8434.5 | -582.8 | ||||||||
eV | -2557.947 | 0.973 | -2556.974 | -2567.584 | 1.046 | -2566.538 | 9.636 | -0.072 | 9.564 | 0.000 | 2567.584 |