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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.5062844     -25.8871876     0.3809032     0.0000000 25.8871876
cm-1   116.1     128.3     -12.3      
eV -694.061 0.014 -694.047 -704.426 0.016 -704.410 10.365 -0.002 10.363 0.000 704.426
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).