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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.1343634     -5148.5204554     0.3860920     0.0000000 5148.5204554
cm-1   197.1     170.9     26.1      
eV -140087.860 0.024 -140087.836 -140098.366 0.021 -140098.345 10.506 0.003 10.509 0.000 140098.366
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).