Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 8, Pages 3151-3162Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct500350n
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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 functional methods can simultaneously yield accurate bond lengths and interaction energies. However, we found that improved results can be obtained by the inclusion of nonlocal exchange contributions.
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