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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6699362     -5145.0570887     0.3871526     0.0000000 5145.0570887
cm-1   166.9     153.2     13.6      
eV -139993.588 0.021 -139993.568 -140004.123 0.019 -140004.104 10.535 0.002 10.537 0.000 140004.123
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).