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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 | -131.0534063 | -131.3729917 | 0.3195854 | 0.0000000 | 131.3729917 | ||||||
cm-1 | 8306.0 | 8502.2 | -196.2 | ||||||||
eV | -3566.145 | 1.030 | -3565.115 | -3574.841 | 1.054 | -3573.787 | 8.696 | -0.024 | 8.672 | 0.000 | 3574.841 |