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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.4269545     -5123.8031365     0.3761820     0.0000000 5123.8031365
cm-1   187.5     167.6     19.9      
eV -139415.538 0.023 -139415.514 -139425.774 0.021 -139425.753 10.236 0.002 10.239 0.000 139425.774
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).