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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/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 -831.1438618     -831.5303168     0.3864551     0.0000000 831.5303168
cm-1   188.8     172.5     16.3      
eV -22616.575 0.023 -22616.551 -22627.091 0.021 -22627.069 10.516 0.002 10.518 0.000 22627.091
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).