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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.5511615     -5144.9215632     0.3704017     0.0000000 5144.9215632
cm-1   192.7     162.0     30.6      
eV -139990.356 0.024 -139990.333 -140000.436 0.020 -140000.415 10.079 0.004 10.083 0.000 140000.436
A scaling factor of 0.9084 was used for the vibrational zero-point energy (VZPE).