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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.1551840     -5147.5325545     0.3773705     0.0000000 5147.5325545
cm-1   175.1     155.9     19.2      
eV -140061.215 0.022 -140061.194 -140071.484 0.019 -140071.465 10.269 0.002 10.271 0.000 140071.484
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).