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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)=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 -5145.5370792     -5145.9238869     0.3868077     0.0000000 5145.9238869
cm-1   185.7     164.2     21.5      
eV -140017.185 0.023 -140017.162 -140027.710 0.020 -140027.690 10.526 0.003 10.528 0.000 140027.710
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).