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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.3078726     -5145.6982871     0.3904145     0.0000000 5145.6982871
cm-1   189.7     167.4     22.3      
eV -140010.948 0.024 -140010.924 -140021.571 0.021 -140021.551 10.624 0.003 10.626 0.000 140021.571
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).