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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5120.4110411     -5120.7832612     0.3722201     0.0000000 5120.7832612
cm-1   187.4     164.8     22.6      
eV -139333.470 0.023 -139333.447 -139343.599 0.020 -139343.579 10.129 0.003 10.131 0.000 139343.599
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).