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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.4497218     -5144.8206873     0.3709655     0.0000000 5144.8206873
cm-1   191.5     160.4     31.1      
eV -139987.596 0.024 -139987.572 -139997.691 0.020 -139997.671 10.094 0.004 10.098 0.000 139997.691
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).