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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.7869174     -5143.1724859     0.3855684     0.0000000 5143.1724859
cm-1   180.9     159.3     21.7      
eV -139942.349 0.022 -139942.326 -139952.841 0.020 -139952.821 10.492 0.003 10.495 0.000 139952.841
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).