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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6088723     -5144.9920566     0.3831843     0.0000000 5144.9920566
cm-1   175.1     152.4     22.7      
eV -139991.927 0.022 -139991.905 -140002.354 0.019 -140002.335 10.427 0.003 10.430 0.000 140002.354
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).