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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5091.7377942     -5092.0587574     0.3209632     0.0000000 5092.0587574
cm-1   209.6     201.1     8.5      
eV -138553.232 0.026 -138553.206 -138561.965 0.025 -138561.941 8.734 0.001 8.735 0.000 138561.965
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).