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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.3071553     -5145.6976863     0.3905310     0.0000000 5145.6976863
cm-1   183.4     161.8     21.6      
eV -140010.928 0.023 -140010.905 -140021.555 0.020 -140021.535 10.627 0.003 10.630 0.000 140021.555
A scaling factor of 0.9656 was used for the vibrational zero-point energy (VZPE).