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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.7031248     -5145.0894580     0.3863332     0.0000000 5145.0894580
cm-1   167.6     147.6     19.9      
eV -139994.492 0.021 -139994.471 -140005.004 0.018 -140004.986 10.513 0.002 10.515 0.000 140005.004
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).