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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.3845142     -5144.7618295     0.3773153     0.0000000 5144.7618295
cm-1   186.1     156.1     30.0      
eV -139985.822 0.023 -139985.799 -139996.089 0.019 -139996.070 10.267 0.004 10.271 0.000 139996.089
A scaling factor of 0.912 was used for the vibrational zero-point energy (VZPE).