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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/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 -5147.0058586     -5147.3910700     0.3852113     0.0000000 5147.3910700
cm-1   183.1     163.8     19.3      
eV -140057.152 0.023 -140057.129 -140067.634 0.020 -140067.614 10.482 0.002 10.485 0.000 140067.634
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).