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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.7212312     -5145.1076709     0.3864397     0.0000000 5145.1076709
cm-1   174.6     154.0     20.6      
eV -139994.984 0.022 -139994.963 -140005.500 0.019 -140005.481 10.516 0.003 10.518 0.000 140005.500
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).