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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6795736     -5145.0660579     0.3864843     0.0000000 5145.0660579
cm-1   164.4     144.2     20.2      
eV -139993.851 0.020 -139993.830 -140004.367 0.018 -140004.350 10.517 0.003 10.519 0.000 140004.367
A scaling factor of 0.9778 was used for the vibrational zero-point energy (VZPE).