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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 | -322.3745065 | -322.5446750 | 0.1701685 | 0.0000000 | 322.5446750 | ||||||
cm-1 | 60.2 | 62.8 | -2.6 | ||||||||
eV | -8772.256 | 0.007 | -8772.249 | -8776.887 | 0.008 | -8776.879 | 4.631 | -0.000 | 4.630 | 0.000 | 8776.887 |