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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/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 -5145.0018013     -5145.3929157     0.3911144     0.0000000 5145.3929157
cm-1   183.1     159.4     23.8      
eV -140002.619 0.023 -140002.596 -140013.262 0.020 -140013.242 10.643 0.003 10.646 0.000 140013.262
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).