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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9816940     -5148.3754283     0.3937343     0.0000000 5148.3754283
cm-1   196.9     172.4     24.5      
eV -140083.706 0.024 -140083.682 -140094.420 0.021 -140094.399 10.714 0.003 10.717 0.000 140094.420
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).