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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.8490978     -5148.2319299     0.3828321     0.0000000 5148.2319299
cm-1   184.6     163.0     21.6      
eV -140080.098 0.023 -140080.075 -140090.515 0.020 -140090.495 10.417 0.003 10.420 0.000 140090.515
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).