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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 -5143.3654305     -5143.7739731     0.4085426     0.0000000 5143.7739731
cm-1   148.2     140.1     8.1      
eV -139958.091 0.018 -139958.073 -139969.208 0.017 -139969.191 11.117 0.001 11.118 0.000 139969.208
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).