On the effects of the basis set superposition error on the change of QTAIM charges in adduct formation. Application to complexes between morphine and cocaine and their main metabolites

Abstract:

QTAIM atomic properties variation upon interaction is analyzed by: (i) deformation; (ii) BSSE estimated by counterpoise method; and (iii) binding.

Tópico:

Crystallography and molecular interactions

Citaciones:

4

Citaciones por año:

Altmétricas:

0

Información de la Fuente:

FuenteRSC Advances	Cuartil año de publicaciónNo disponible	Volumen6
Issue112	Páginas110642 - 110655	pISSNNo disponible
ISSNNo disponible	Perfil OpenAlexhttps://openalex.org/S2481244646

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