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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.3211629     -5147.7065441     0.3853812     0.0000000 5147.7065441
cm-1   192.7     168.3     24.4      
eV -140065.732 0.024 -140065.708 -140076.219 0.021 -140076.198 10.487 0.003 10.490 0.000 140076.219
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).