title: Wave Function and Density Functional Theory Studies of Dihydrogen Complexes.
abstract: 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.
authors.affiliation: National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR , Via per Arnesano 16, 73100 Lecce, Italy.|Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT) , Via Barsanti, 73010 Arnesano, LE, Italy.
authors.forename: E
authors.initials: E
authors.lastname: Fabiano
authors.affiliation: Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT) , Via Barsanti, 73010 Arnesano, LE, Italy.
authors.forename: L A
authors.initials: LA
authors.lastname: Constantin
authors.affiliation: National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR , Via per Arnesano 16, 73100 Lecce, Italy.|Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT) , Via Barsanti, 73010 Arnesano, LE, Italy.
authors.forename: F
authors.initials: F
authors.lastname: Della Sala