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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5122.3699620     -5122.7474448     0.3774828     0.0000000 5122.7474448
cm-1   147.9     142.6     5.3      
eV -139386.775 0.018 -139386.757 -139397.047 0.018 -139397.029 10.272 0.001 10.272 0.000 139397.047
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).