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Theoretical analysis of ammoniaborane and alkylammoniaborane at the solid state

preprint
submitted on 02.12.2017 and posted on 05.12.2017 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.

Funding

not funded

History

Topic

  • Computational chemistry and modeling

Email Address of Submitting Author

mendezm82161@gmail.com

Institution

Not affiliated

Country

Mexico

ORCID For Submitting Author

0000-0002-0961-0396

Declaration of Conflict of Interest

no conflict of interest

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