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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0979368     -5145.4837369     0.3858001     0.0000000 5145.4837369
cm-1   176.9     156.7     20.2      
eV -140005.235 0.022 -140005.213 -140015.733 0.019 -140015.714 10.498 0.003 10.501 0.000 140015.733
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).