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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5119.8038521     -5120.1714552     0.3676032     0.0000000 5120.1714552
cm-1   129.1     138.3     -9.2      
eV -139316.948 0.016 -139316.932 -139326.951 0.017 -139326.934 10.003 -0.001 10.002 0.000 139326.951
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).