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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/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 -5144.7021623     -5145.0912032     0.3890409     0.0000000 5145.0912032
cm-1   182.1     157.6     24.5      
eV -139994.465 0.023 -139994.443 -140005.052 0.020 -140005.032 10.586 0.003 10.589 0.000 140005.052
A scaling factor of 0.9431 was used for the vibrational zero-point energy (VZPE).