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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD=FULL/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 -5145.0953259     -5145.4841329     0.3888070     0.0000000 5145.4841329
cm-1   183.6     160.3     23.3      
eV -140005.164 0.023 -140005.141 -140015.744 0.020 -140015.724 10.580 0.003 10.583 0.000 140015.744
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).