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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6552517     -5145.0359257     0.3806740     0.0000000 5145.0359257
cm-1   163.4     147.7     15.7      
eV -139993.189 0.020 -139993.169 -140003.548 0.018 -140003.529 10.359 0.002 10.361 0.000 140003.548
A scaling factor of 0.9669 was used for the vibrational zero-point energy (VZPE).