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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYPultrafine/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     -5143.3991407     0.3846279     0.0000000 5143.3991407
cm-1   176.9     157.1     19.8      
eV -139948.542 0.022 -139948.520 -139959.008 0.019 -139958.989 10.466 0.002 10.469 0.000 139959.008
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).