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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.1281891     -5148.5144614     0.3862723     0.0000000 5148.5144614
cm-1   196.7     170.7     26.0      
eV -140087.692 0.024 -140087.668 -140098.203 0.021 -140098.182 10.511 0.003 10.514 0.000 140098.203
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).