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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6064058     -5139.9878223     0.3814165     0.0000000 5139.9878223
cm-1   171.5     159.5     12.0      
eV -139855.803 0.021 -139855.782 -139866.182 0.020 -139866.162 10.379 0.001 10.380 0.000 139866.182
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).