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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/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 -5144.6686523     -5145.0569544     0.3883021     0.0000000 5145.0569544
cm-1   170.0     146.9     23.2      
eV -139993.554 0.021 -139993.532 -140004.120 0.018 -140004.102 10.566 0.003 10.569 0.000 140004.120
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).