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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/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 -5147.8809909     -5148.2714722     0.3904813     0.0000000 5148.2714722
cm-1   182.4     160.6     21.8      
eV -140080.966 0.023 -140080.943 -140091.591 0.020 -140091.571 10.626 0.003 10.628 0.000 140091.591
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).