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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9890319     -5145.3784756     0.3894437     0.0000000 5145.3784756
cm-1   177.9     162.4     15.5      
eV -140002.272 0.022 -140002.249 -140012.869 0.020 -140012.849 10.597 0.002 10.599 0.000 140012.869
A scaling factor of 0.9529 was used for the vibrational zero-point energy (VZPE).