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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)=FULL/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 -5139.7127140     -5140.0957559     0.3830419     0.0000000 5140.0957559
cm-1   180.4     160.1     20.4      
eV -139858.696 0.022 -139858.673 -139869.119 0.020 -139869.099 10.423 0.003 10.426 0.000 139869.119
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).