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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6604077     -5145.0441729     0.3837652     0.0000000 5145.0441729
cm-1   179.1     155.1     24.0      
eV -139993.329 0.022 -139993.307 -140003.772 0.019 -140003.753 10.443 0.003 10.446 0.000 140003.772
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).