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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0291009     -5145.4177735     0.3886726     0.0000000 5145.4177735
cm-1   174.5     157.7     16.8      
eV -140003.362 0.022 -140003.340 -140013.938 0.020 -140013.919 10.576 0.002 10.578 0.000 140013.938
A scaling factor of 0.9732 was used for the vibrational zero-point energy (VZPE).