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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/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 -831.0642490     -831.4511790     0.3869300     0.0000000 831.4511790
cm-1   187.7     171.7     16.0      
eV -22614.408 0.023 -22614.385 -22624.937 0.021 -22624.916 10.529 0.002 10.531 0.000 22624.937
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).