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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/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 -833.3228146     -833.6983420     0.3755274     0.0000000 833.6983420
cm-1   177.6     158.1     19.4      
eV -22675.867 0.022 -22675.845 -22686.086 0.020 -22686.066 10.219 0.002 10.221 0.000 22686.086
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).