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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.5899961     -5144.9708955     0.3808994     0.0000000 5144.9708955
cm-1   169.5     156.4     13.2      
eV -139991.413 0.021 -139991.392 -140001.778 0.019 -140001.759 10.365 0.002 10.366 0.000 140001.778
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).