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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.4972408     -5150.8762253     0.3789844     0.0000000 5150.8762253
cm-1   165.1     145.8     19.3      
eV -140152.157 0.020 -140152.137 -140162.470 0.018 -140162.452 10.313 0.002 10.315 0.000 140162.470
A scaling factor of 0.9915 was used for the vibrational zero-point energy (VZPE).