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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYPultrafine/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9159771     -5148.3058494     0.3898724     0.0000000 5148.3058494
cm-1   175.9     154.4     21.5      
eV -140081.918 0.022 -140081.896 -140092.527 0.019 -140092.508 10.609 0.003 10.612 0.000 140092.527
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).