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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.1494473     -5147.5344845     0.3850372     0.0000000 5147.5344845
cm-1   168.0     151.6     16.5      
eV -140061.059 0.021 -140061.039 -140071.537 0.019 -140071.518 10.477 0.002 10.479 0.000 140071.537
A scaling factor of 0.9542 was used for the vibrational zero-point energy (VZPE).