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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYPultrafine/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9153168     -5148.3053238     0.3900070     0.0000000 5148.3053238
cm-1   170.8     149.9     21.0      
eV -140081.900 0.021 -140081.879 -140092.512 0.019 -140092.494 10.613 0.003 10.615 0.000 140092.512
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).