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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(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 -5145.5365660     -5145.9234994     0.3869334     0.0000000 5145.9234994
cm-1   186.0     164.2     21.8      
eV -140017.171 0.023 -140017.148 -140027.700 0.020 -140027.679 10.529 0.003 10.532 0.000 140027.700
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).