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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.0790251     -5148.4529026     0.3738775     0.0000000 5148.4529026
cm-1   166.6     148.3     18.4      
eV -140086.354 0.021 -140086.334 -140096.528 0.018 -140096.510 10.174 0.002 10.176 0.000 140096.528
A scaling factor of 0.997 was used for the vibrational zero-point energy (VZPE).