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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.5014228     -5150.8823541     0.3809313     0.0000000 5150.8823541
cm-1   166.0     146.8     19.2      
eV -140152.271 0.021 -140152.251 -140162.637 0.018 -140162.619 10.366 0.002 10.368 0.000 140162.637
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).