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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.3190299     -5145.7103610     0.3913311     0.0000000 5145.7103610
cm-1   188.4     166.7     21.7      
eV -140011.251 0.023 -140011.228 -140021.900 0.021 -140021.879 10.649 0.003 10.651 0.000 140021.900
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).