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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBEultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2484143     -5147.6261163     0.3777020     0.0000000 5147.6261163
cm-1   175.1     156.4     18.7      
eV -140063.752 0.022 -140063.731 -140074.030 0.019 -140074.011 10.278 0.002 10.280 0.000 140074.030
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).