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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/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     -5142.6159304     0.3797916     0.0000000 5142.6159304
cm-1   179.4     159.6     19.8      
eV -139927.361 0.022 -139927.339 -139937.696 0.020 -139937.676 10.335 0.002 10.337 0.000 139937.696
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).