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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.8488582     -5148.2315598     0.3827016     0.0000000 5148.2315598
cm-1   184.8     163.1     21.7      
eV -140080.091 0.023 -140080.068 -140090.505 0.020 -140090.485 10.414 0.003 10.417 0.000 140090.505
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).