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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/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 -5139.4135726     -5139.7908523     0.3772797     -5139.4088268 0.3820255
cm-1   193.0     162.8     30.2      
eV -139850.556 0.024 -139850.532 -139860.822 0.020 -139860.802 10.266 0.004 10.270 -139850.426 10.395
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).