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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6244230     -5145.0075227     0.3830997     0.0000000 5145.0075227
cm-1   171.8     148.7     23.0      
eV -139992.350 0.021 -139992.329 -140002.775 0.018 -140002.756 10.425 0.003 10.428 0.000 140002.775
A scaling factor of 0.9218 was used for the vibrational zero-point energy (VZPE).