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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.8497258     -5143.2669690     0.4172432     0.0000000 5143.2669690
cm-1   161.8     153.3     8.5      
eV -139944.058 0.020 -139944.038 -139955.412 0.019 -139955.393 11.354 0.001 11.355 0.000 139955.412
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).