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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0125385     -5145.3990562     0.3865177     0.0000000 5145.3990562
cm-1   173.2     153.4     19.8      
eV -140002.911 0.021 -140002.890 -140013.429 0.019 -140013.410 10.518 0.002 10.520 0.000 140013.429
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).