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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBEultrafine/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.0931761     -5147.4713212     0.3781451     0.0000000 5147.4713212
cm-1   178.7     159.2     19.5      
eV -140059.528 0.022 -140059.506 -140069.818 0.020 -140069.798 10.290 0.002 10.292 0.000 140069.818
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).