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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/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 -5150.5007125     -5150.8818115     0.3810990     0.0000000 5150.8818115
cm-1   166.2     146.9     19.3      
eV -140152.252 0.021 -140152.231 -140162.622 0.018 -140162.604 10.370 0.002 10.373 0.000 140162.622
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).