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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.5165179     -5123.9099063     0.3933884     0.0000000 5123.9099063
cm-1   152.1     144.3     7.8      
eV -139417.975 0.019 -139417.956 -139428.679 0.018 -139428.661 10.705 0.001 10.706 0.000 139428.679
A scaling factor of 0.9546 was used for the vibrational zero-point energy (VZPE).