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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6241793     -5140.0076958     0.3835165     0.0000000 5140.0076958
cm-1   177.5     156.2     21.3      
eV -139856.286 0.022 -139856.264 -139866.722 0.019 -139866.703 10.436 0.003 10.439 0.000 139866.722
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).