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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.6973962     -5124.0731265     0.3757303     0.0000000 5124.0731265
cm-1   184.5     163.5     21.0      
eV -139422.897 0.023 -139422.874 -139433.121 0.020 -139433.100 10.224 0.003 10.227 0.000 139433.121
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).