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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 | -94.2952526 | -94.6520641 | 0.3568115 | 0.0000000 | 94.6520641 | ||||||
cm-1 | 7698.0 | 8435.6 | -737.7 | ||||||||
eV | -2565.904 | 0.954 | -2564.950 | -2575.614 | 1.046 | -2574.568 | 9.709 | -0.091 | 9.618 | 0.000 | 2575.614 |