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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5091.6458822     -5091.9533202     0.3074380     0.0000000 5091.9533202
cm-1   196.9     189.9     7.1      
eV -138550.731 0.024 -138550.706 -138559.096 0.024 -138559.073 8.366 0.001 8.367 0.000 138559.096
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).