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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.1505477     -5145.5359832     0.3854355     0.0000000 5145.5359832
cm-1   183.1     163.8     19.3      
eV -140006.667 0.023 -140006.644 -140017.155 0.020 -140017.134 10.488 0.002 10.491 0.000 140017.155
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).