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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9874868     -5145.3755860     0.3880992     0.0000000 5145.3755860
cm-1   187.8     165.1     22.8      
eV -140002.229 0.023 -140002.206 -140012.790 0.020 -140012.770 10.561 0.003 10.564 0.000 140012.790
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).