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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.7032746     -5145.0892874     0.3860128     0.0000000 5145.0892874
cm-1   165.7     149.5     16.3      
eV -139994.496 0.021 -139994.475 -140005.000 0.019 -140004.981 10.504 0.002 10.506 0.000 140005.000
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).