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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBEultrafine/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.0975380     -5147.4786438     0.3811058     0.0000000 5147.4786438
cm-1   171.5     153.0     18.6      
eV -140059.647 0.021 -140059.626 -140070.017 0.019 -140069.998 10.370 0.002 10.373 0.000 140070.017
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).