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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/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 -5145.0046001     -5145.3957497     0.3911496     0.0000000 5145.3957497
cm-1   191.6     167.0     24.6      
eV -140002.695 0.024 -140002.671 -140013.339 0.021 -140013.318 10.644 0.003 10.647 0.000 140013.339
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).