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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HSEh1PBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.3006199     -5142.6856850     0.3850651     0.0000000 5142.6856850
cm-1   185.3     164.2     21.0      
eV -139929.116 0.023 -139929.093 -139939.594 0.020 -139939.574 10.478 0.003 10.481 0.000 139939.594
A scaling factor of 0.9543 was used for the vibrational zero-point energy (VZPE).