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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5120.4332889     -5120.8061741     0.3728852     0.0000000 5120.8061741
cm-1   186.1     164.3     21.9      
eV -139334.076 0.023 -139334.053 -139344.222 0.020 -139344.202 10.147 0.003 10.149 0.000 139344.222
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).