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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/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 -5144.6831821     -5145.0697969     0.3866148     0.0000000 5145.0697969
cm-1   167.9     147.5     20.5      
eV -139993.949 0.021 -139993.928 -140004.469 0.018 -140004.451 10.520 0.003 10.523 0.000 140004.469
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).