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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B1B95/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.7175449     -5149.1001246     0.3825797     0.0000000 5149.1001246
cm-1   191.9     167.5     24.4      
eV -140103.730 0.024 -140103.706 -140114.140 0.021 -140114.119 10.411 0.003 10.414 0.000 140114.140
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).