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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9865169     -5145.3757231     0.3892062     0.0000000 5145.3757231
cm-1   193.2     166.2     26.9      
eV -140002.203 0.024 -140002.179 -140012.794 0.021 -140012.773 10.591 0.003 10.594 0.000 140012.794
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).