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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/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 -5147.2202244     -5147.6059808     0.3857563     0.0000000 5147.6059808
cm-1   181.6     163.1     18.5      
eV -140062.985 0.023 -140062.963 -140073.482 0.020 -140073.462 10.497 0.002 10.499 0.000 140073.482
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).