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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 | -75.7984431 | -76.2294014 | 0.4309582 | 0.0000000 | 76.2294014 | ||||||
cm-1 | 3912.9 | 4449.5 | -536.7 | ||||||||
eV | -2062.581 | 0.485 | -2062.095 | -2074.308 | 0.552 | -2073.756 | 11.727 | -0.067 | 11.660 | 0.000 | 2074.308 |