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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0945954     -5145.4830605     0.3884651     0.0000000 5145.4830605
cm-1   190.8     174.5     16.3      
eV -140005.144 0.024 -140005.120 -140015.715 0.022 -140015.693 10.571 0.002 10.573 0.000 140015.715
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).