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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)/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 -5144.6834638     -5145.0699522     0.3864884     0.0000000 5145.0699522
cm-1   167.6     147.5     20.1      
eV -139993.957 0.021 -139993.936 -140004.473 0.018 -140004.455 10.517 0.002 10.519 0.000 140004.473
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).