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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.3490856     -5142.7349227     0.3858370     0.0000000 5142.7349227
cm-1   186.8     165.7     21.1      
eV -139930.435 0.023 -139930.412 -139940.934 0.021 -139940.914 10.499 0.003 10.502 0.000 139940.934
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).