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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.0545545     -5143.4429516     0.3883971     0.0000000 5143.4429516
cm-1   200.6     176.3     24.3      
eV -139949.632 0.025 -139949.607 -139960.201 0.022 -139960.179 10.569 0.003 10.572 0.000 139960.201
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).