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.

Autore Pugliese

• Fabiano Eduardo , Della Sala Fabio

Tutti gli autori

• E. Fabiano ; L. A. Constantin; F. Della Sala

Titolo volume/Rivista

Journal of chemical theory and computation

Anno di pubblicazione

2014

ISSN

1549-9626

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

Ultimo Aggiornamento Citazioni

Non Disponibile

Numero di citazioni Scopus

Non Disponibile

Ultimo Aggiornamento Citazioni

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Settori ERC

Non Disponibile

Codici ASJC

Non Disponibile