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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.3774148     -5145.7592599     0.3818451     0.0000000 5145.7592599
cm-1   170.2     156.9     13.2      
eV -140012.840 0.021 -140012.819 -140023.230 0.019 -140023.211 10.391 0.002 10.392 0.000 140023.230
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).