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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.1905608     -5139.5722532     0.3816924     0.0000000 5139.5722532
cm-1   123.3     133.7     -10.4      
eV -139844.487 0.015 -139844.472 -139854.873 0.017 -139854.857 10.386 -0.001 10.385 0.000 139854.873
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).