XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
Publication date:
2022
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Citación:
Chemical Science, 14(5), p. 1252-1262 (2022); doi:10.1039/d2sc05997e
Descripción física:
p. 1252-1262
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DOI:
Patrocinado por:
(...) The Spanish Ministerio de Ciencia e Innovación and the Agencia Estatal de Investigación, [project PGC2021-125518NB-I00] co-financed by EU FEDER funds; the Principality of Asturias (FICYT), co-financed by EU FEDER funds [project AYUD/2021/51036]; the Spanish MINECO for a Ramón y Cajal fellowship [RyC-2016-20301]; and the Spanish MCIN/AEI/10.13039/501100011033 and European Union NextGenerationEU/PRTR for grant TED2021-129457BI00.
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