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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.1018189     -5145.4875372     0.3857183     0.0000000 5145.4875372
cm-1   176.1     159.2     16.9      
eV -140005.341 0.022 -140005.319 -140015.837 0.020 -140015.817 10.496 0.002 10.498 0.000 140015.837
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).