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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.3072945     -5145.6892262     0.3819317     0.0000000 5145.6892262
cm-1   179.1     160.4     18.7      
eV -140010.932 0.022 -140010.910 -140021.325 0.020 -140021.305 10.393 0.002 10.395 0.000 140021.325
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).