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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6487756     -5140.0351228     0.3863472     0.0000000 5140.0351228
cm-1   176.3     153.8     22.6      
eV -139856.956 0.022 -139856.934 -139867.469 0.019 -139867.450 10.513 0.003 10.516 0.000 139867.469
A scaling factor of 0.9423 was used for the vibrational zero-point energy (VZPE).