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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5092.1694179     -5092.8044960     0.6350781     0.0000000 5092.8044960
cm-1   178.8     204.2     -25.4      
eV -138564.977 0.022 -138564.955 -138582.258 0.025 -138582.233 17.281 -0.003 17.278 0.000 138582.258
A scaling factor of 0.8789 was used for the vibrational zero-point energy (VZPE).