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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.0091242     -5147.3969321     0.3878079     0.0000000 5147.3969321
cm-1   173.7     156.1     17.6      
eV -140057.241 0.022 -140057.219 -140067.794 0.019 -140067.774 10.553 0.002 10.555 0.000 140067.794
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).