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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2490009     -5147.6344860     0.3854851     0.0000000 5147.6344860
cm-1   175.1     157.2     17.9      
eV -140063.768 0.022 -140063.747 -140074.258 0.019 -140074.238 10.490 0.002 10.492 0.000 140074.258
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).