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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.1101570     -5147.4954135     0.3852565     0.0000000 5147.4954135
cm-1   167.9     151.3     16.6      
eV -140059.990 0.021 -140059.969 -140070.474 0.019 -140070.455 10.483 0.002 10.485 0.000 140070.474
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).