No abstract

This work deals with a benchmark for the calculation of the structural parameters of ammonia-borane and alkylammonia-borane at the solid state, using hybrid and GGA functionals in the framework of the Density Functional Theory as well as the use of Grimme's empirical dispersion. A comparison for some dimers of the aforementioned species, calculated at the gas-phase at the level MP2/aug-cc-pVTZ is discussed.

A benchmark of the structural parameters of three amineboranes: H3BNH3 (AB), H3BNH2CH3 (MAB) and H3BNH2(CH2)2CH3 (PAB) is carried out using DFT calculations at the solid state. We found that the method B3LYP/DZVP used with a modification to the Grimme's empirical dispersion yields the lower error relative to previous experimental results on these systems. *

el acceso a sus recursos computacionales. El autor está en deuda con el Prof. Jorge