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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CID/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 -5144.6452527     -5145.0320048     0.3867521     0.0000000 5145.0320048
cm-1   185.2     160.2     25.0      
eV -139992.917 0.023 -139992.894 -140003.441 0.020 -140003.421 10.524 0.003 10.527 0.000 140003.441
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).