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Theoretical analysis of ammoniaborane and alkylammoniaborane at the solid state
preprintsubmitted on 02.12.2017, 08:07 and posted on 05.12.2017, 17:05 by Mariano Méndez Chávez
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.
- Computational chemistry and modeling