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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.7475171     -5148.1305821     0.3830649     0.0000000 5148.1305821
cm-1   184.2     162.3     21.9      
eV -140077.334 0.023 -140077.311 -140087.757 0.020 -140087.737 10.424 0.003 10.426 0.000 140087.757
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).