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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B1B95/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.6233393     -5149.0057511     0.3824118     0.0000000 5149.0057511
cm-1   192.3     167.1     25.2      
eV -140101.166 0.024 -140101.142 -140111.572 0.021 -140111.551 10.406 0.003 10.409 0.000 140111.572
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).