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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYPultrafine/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9732407     -5148.3594109     0.3861702     0.0000000 5148.3594109
cm-1   180.5     158.1     22.4      
eV -140083.476 0.022 -140083.454 -140093.984 0.020 -140093.965 10.508 0.003 10.511 0.000 140093.984
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).