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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B1B95/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.6580171     -5144.0409248     0.3829076     0.0000000 5144.0409248
cm-1   185.7     163.3     22.3      
eV -139966.053 0.023 -139966.030 -139976.472 0.020 -139976.452 10.419 0.003 10.422 0.000 139976.472
A scaling factor of 0.9493 was used for the vibrational zero-point energy (VZPE).