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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.1945886     -5139.5832215     0.3886329     0.0000000 5139.5832215
cm-1   132.0     124.2     7.8      
eV -139844.597 0.016 -139844.580 -139855.172 0.015 -139855.157 10.575 0.001 10.576 0.000 139855.172
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).