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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/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 -833.5295249     -833.9147871     0.3852621     0.0000000 833.9147871
cm-1   192.0     167.8     24.2      
eV -22681.492 0.024 -22681.468 -22691.975 0.021 -22691.955 10.484 0.003 10.487 0.000 22691.975
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).