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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.7456143     -5124.1283145     0.3827002     0.0000000 5124.1283145
cm-1   193.3     166.4     26.9      
eV -139424.209 0.024 -139424.185 -139434.623 0.021 -139434.602 10.414 0.003 10.417 0.000 139434.623
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).