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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)=FULL/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.1258995     -5145.5135812     0.3876817     0.0000000 5145.5135812
cm-1   185.6     165.1     20.5      
eV -140005.996 0.023 -140005.973 -140016.545 0.020 -140016.525 10.549 0.003 10.552 0.000 140016.545
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).