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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.6643290     -5148.0510241     0.3866951     0.0000000 5148.0510241
cm-1   173.7     153.4     20.3      
eV -140075.070 0.022 -140075.049 -140085.593 0.019 -140085.574 10.523 0.003 10.525 0.000 140085.593
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).