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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBEultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.0798355     -5147.4604916     0.3806562     0.0000000 5147.4604916
cm-1   171.4     152.8     18.7      
eV -140059.165 0.021 -140059.144 -140069.523 0.019 -140069.504 10.358 0.002 10.360 0.000 140069.523
A scaling factor of 0.9896 was used for the vibrational zero-point energy (VZPE).