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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 -5119.8069183     -5120.1798792     0.3729609     0.0000000 5120.1798792
cm-1   138.1     129.2     8.9      
eV -139317.031 0.017 -139317.014 -139327.180 0.016 -139327.164 10.149 0.001 10.150 0.000 139327.180
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).