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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULLultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2415698     -5147.6264229     0.3848532     0.0000000 5147.6264229
cm-1   175.0     156.8     18.2      
eV -140063.566 0.022 -140063.544 -140074.039 0.019 -140074.019 10.472 0.002 10.475 0.000 140074.039
A scaling factor of 0.9554 was used for the vibrational zero-point energy (VZPE).