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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/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 -5147.9289719     -5148.3058806     0.3769087     0.0000000 5148.3058806
cm-1   162.6     143.8     18.8      
eV -140082.271 0.020 -140082.251 -140092.528 0.018 -140092.510 10.256 0.002 10.259 0.000 140092.528
A scaling factor of 0.9981 was used for the vibrational zero-point energy (VZPE).