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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBEultrafine/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.2361388     -5142.6159658     0.3798270     0.0000000 5142.6159658
cm-1   179.4     160.4     18.9      
eV -139927.361 0.022 -139927.339 -139937.697 0.020 -139937.677 10.336 0.002 10.338 0.000 139937.697
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).