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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5119.8049907     -5120.1788990     0.3739083     0.0000000 5120.1788990
cm-1   140.3     131.4     9.0      
eV -139316.979 0.017 -139316.961 -139327.153 0.016 -139327.137 10.175 0.001 10.176 0.000 139327.153
A scaling factor of 0.9723 was used for the vibrational zero-point energy (VZPE).