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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5120.4507088     -5120.8232398     0.3725310     0.0000000 5120.8232398
cm-1   190.5     172.6     17.9      
eV -139334.550 0.024 -139334.526 -139344.687 0.021 -139344.665 10.137 0.002 10.139 0.000 139344.687
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).