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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HSEh1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5091.2278095     -5091.5403930     0.3125835     0.0000000 5091.5403930
cm-1   179.6     172.8     6.8      
eV -138539.354 0.022 -138539.332 -138547.860 0.021 -138547.839 8.506 0.001 8.507 0.000 138547.860
A scaling factor of 0.8831 was used for the vibrational zero-point energy (VZPE).