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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.0325063     -5148.4190315     0.3865252     0.0000000 5148.4190315
cm-1   181.4     158.1     23.3      
eV -140085.089 0.022 -140085.066 -140095.607 0.020 -140095.587 10.518 0.003 10.521 0.000 140095.607
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).