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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULLultrafine/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 -5147.2509395     -5147.6363864     0.3854469     0.0000000 5147.6363864
cm-1   182.8     164.2     18.6      
eV -140063.821 0.023 -140063.798 -140074.310 0.020 -140074.289 10.489 0.002 10.491 0.000 140074.310
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).