Conformational energies of microsolvated Na+ clusters with protic and aprotic solvents from GFNn‐xTB methods
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DOI: 10.1002/jcc.26988
Abstract: Performance of contemporary tight‐binding semiempirical GFNn‐xTB methods for the conformational energies of singly charged sodium clusters Na+(S)n (n = 4–8) with 3 protic and 8 aprotic solvents is examined against the reference RI‐MP2/CBS method. The median… read more here.
Keywords: clusters protic; xtb methods; gfnn xtb; conformational energies ... See more keywords