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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CID/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -831.0338462     -831.4190918     0.3852456     0.0000000 831.4190918
cm-1   201.1     173.9     27.2      
eV -22613.581 0.025 -22613.556 -22624.064 0.022 -22624.042 10.483 0.003 10.486 0.000 22624.064
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).