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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/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 -5143.0700497     -5143.4454212     0.3753716     0.0000000 5143.4454212
cm-1   170.1     151.7     18.4      
eV -139950.053 0.021 -139950.032 -139960.268 0.019 -139960.249 10.214 0.002 10.217 0.000 139960.268
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).