Wave Function and Density Functional Theory Studies of Dihydrogen Complexes.

  title={Wave Function and Density Functional Theory Studies of Dihydrogen Complexes.},
  author={Eduardo Fabiano and Lucian A. Constantin and Fabio Della Sala},
  journal={Journal of chemical theory and computation},
  volume={10 8},
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave function correlated and density functional theory methods. We found that second-order correlation methods describe relatively well the dihydrogen complexes. However, for high accuracy inclusion of triple contributions is important. On the other hand, none of the considered density… 

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