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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/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 -5144.7209875     -5145.1075716     0.3865841     0.0000000 5145.1075716
cm-1   181.0     159.4     21.6      
eV -139994.978 0.022 -139994.955 -140005.497 0.020 -140005.477 10.519 0.003 10.522 0.000 140005.497
A scaling factor of 0.9869 was used for the vibrational zero-point energy (VZPE).