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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.0246329     -5148.4143508     0.3897178     0.0000000 5148.4143508
cm-1   184.3     159.6     24.7      
eV -140084.874 0.023 -140084.852 -140095.479 0.020 -140095.459 10.605 0.003 10.608 0.000 140095.479
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).