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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2474022     -5147.6249893     0.3775870     0.0000000 5147.6249893
cm-1   176.7     156.5     20.2      
eV -140063.725 0.022 -140063.703 -140074.000 0.019 -140073.980 10.275 0.003 10.277 0.000 140074.000
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).