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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2370174     -5147.6264658     0.3894484     0.0000000 5147.6264658
cm-1   181.1     158.7     22.4      
eV -140063.442 0.022 -140063.420 -140074.040 0.020 -140074.020 10.597 0.003 10.600 0.000 140074.040
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).