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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.4141026     -5147.7996808     0.3855781     0.0000000 5147.7996808
cm-1   185.9     162.4     23.6      
eV -140068.261 0.023 -140068.238 -140078.753 0.020 -140078.733 10.492 0.003 10.495 0.000 140078.753
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).