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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/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 -5144.6658045     -5145.0550624     0.3892579     0.0000000 5145.0550624
cm-1   171.7     148.3     23.4      
eV -139993.476 0.021 -139993.455 -140004.068 0.018 -140004.050 10.592 0.003 10.595 0.000 140004.068
A scaling factor of 0.9645 was used for the vibrational zero-point energy (VZPE).