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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9295632     -5148.3063789     0.3768157     0.0000000 5148.3063789
cm-1   162.8     144.0     18.8      
eV -140082.287 0.020 -140082.267 -140092.541 0.018 -140092.523 10.254 0.002 10.256 0.000 140092.541
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).