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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5124.0154682     -5124.3951492     0.3796810     0.0000000 5124.3951492
cm-1   191.4     169.2     22.1      
eV -139431.552 0.024 -139431.528 -139441.883 0.021 -139441.862 10.332 0.003 10.334 0.000 139441.883
A scaling factor of 0.9496 was used for the vibrational zero-point energy (VZPE).