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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.0145127     -5143.3991121     0.3845994     -5143.0121165 0.3869956
cm-1   177.3     157.1     20.2      
eV -139948.542 0.022 -139948.520 -139959.008 0.019 -139958.988 10.465 0.003 10.468 -139948.477 10.531
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).