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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.5512723     -5144.9217054     0.3704330     0.0000000 5144.9217054
cm-1   192.6     162.0     30.6      
eV -139990.359 0.024 -139990.336 -140000.439 0.020 -140000.419 10.080 0.004 10.084 0.000 140000.439
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).