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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/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 -5147.4150573     -5147.8005681     0.3855108     0.0000000 5147.8005681
cm-1   185.1     162.3     22.8      
eV -140068.287 0.023 -140068.264 -140078.777 0.020 -140078.757 10.490 0.003 10.493 0.000 140078.777
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).