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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)=FULL/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 -5144.6981959     -5145.0845336     0.3863377     0.0000000 5145.0845336
cm-1   162.8     143.0     19.8      
eV -139994.357 0.020 -139994.337 -140004.870 0.018 -140004.853 10.513 0.002 10.515 0.000 140004.870
A scaling factor of 0.9701 was used for the vibrational zero-point energy (VZPE).