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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5119.8094566     -5120.1792889     0.3698323     0.0000000 5120.1792889
cm-1   132.6     130.9     1.7      
eV -139317.100 0.016 -139317.084 -139327.164 0.016 -139327.148 10.064 0.000 10.064 0.000 139327.164
A scaling factor of 0.9698 was used for the vibrational zero-point energy (VZPE).