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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD=FULL/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 -5145.1011001     -5145.4898669     0.3887668     0.0000000 5145.4898669
cm-1   193.9     169.6     24.3      
eV -140005.321 0.024 -140005.297 -140015.900 0.021 -140015.879 10.579 0.003 10.582 0.000 140015.900
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).