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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0909477     -5145.4799770     0.3890293     0.0000000 5145.4799770
cm-1   188.8     167.8     21.0      
eV -140005.045 0.023 -140005.021 -140015.631 0.021 -140015.610 10.586 0.003 10.589 0.000 140015.631
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).