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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 -5122.9147179     -5123.3034896     0.3887717     0.0000000 5123.3034896
cm-1   149.3     142.4     6.9      
eV -139401.599 0.019 -139401.580 -139412.178 0.018 -139412.160 10.579 0.001 10.580 0.000 139412.178
A scaling factor of 0.9688 was used for the vibrational zero-point energy (VZPE).