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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6554896     -5145.0366685     0.3811789     0.0000000 5145.0366685
cm-1   162.4     143.0     19.4      
eV -139993.195 0.020 -139993.175 -140003.568 0.018 -140003.550 10.372 0.002 10.375 0.000 140003.568
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).