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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULLultrafine/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 -5147.0171514     -5147.4048361     0.3876847     0.0000000 5147.4048361
cm-1   173.4     156.1     17.4      
eV -140057.459 0.022 -140057.438 -140068.009 0.019 -140067.990 10.549 0.002 10.552 0.000 140068.009
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).