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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6691594     -5145.0572794     0.3881200     0.0000000 5145.0572794
cm-1   170.6     147.7     22.9      
eV -139993.567 0.021 -139993.546 -140004.129 0.018 -140004.110 10.561 0.003 10.564 0.000 140004.129
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).