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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD=FULL/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.5116543     -5145.8999573     0.3883030     0.0000000 5145.8999573
cm-1   194.8     169.0     25.8      
eV -140016.493 0.024 -140016.469 -140027.059 0.021 -140027.038 10.566 0.003 10.569 0.000 140027.059
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).