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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.1342008     -5145.5267900     0.3925892     0.0000000 5145.5267900
cm-1   182.2     165.7     16.5      
eV -140006.222 0.023 -140006.199 -140016.905 0.021 -140016.884 10.683 0.002 10.685 0.000 140016.905
A scaling factor of 0.9497 was used for the vibrational zero-point energy (VZPE).