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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD=FULL/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 -5144.6863068     -5145.0744619     0.3881551     0.0000000 5145.0744619
cm-1   176.4     152.5     24.0      
eV -139994.034 0.022 -139994.012 -140004.596 0.019 -140004.577 10.562 0.003 10.565 0.000 140004.596
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).