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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYPultrafine/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9068260     -5148.2936914     0.3868654     0.0000000 5148.2936914
cm-1   181.7     159.4     22.4      
eV -140081.669 0.023 -140081.646 -140092.196 0.020 -140092.176 10.527 0.003 10.530 0.000 140092.196
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).