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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.1501312     -5147.5349865     0.3848554     0.0000000 5147.5349865
cm-1   182.2     162.6     19.6      
eV -140061.078 0.023 -140061.055 -140071.550 0.020 -140071.530 10.472 0.002 10.475 0.000 140071.550
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).