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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.6548832     -5146.0341753     0.3792921     0.0000000 5146.0341753
cm-1   171.5     152.2     19.3      
eV -140020.390 0.021 -140020.369 -140030.711 0.019 -140030.692 10.321 0.002 10.323 0.000 140030.711
A scaling factor of 0.9828 was used for the vibrational zero-point energy (VZPE).