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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/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 -5144.7047337     -5145.0925680     0.3878343     0.0000000 5145.0925680
cm-1   180.3     156.4     23.9      
eV -139994.535 0.022 -139994.513 -140005.089 0.019 -140005.069 10.554 0.003 10.556 0.000 140005.089
A scaling factor of 0.9431 was used for the vibrational zero-point energy (VZPE).