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C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?
Salvador Sedano, Pedro; Simon i Rabasseda, Sílvia; Duran i Portas, Miquel; Dannenberg, J. J.
2011-03-26
-Carboni
-Energia de superfície
-Enllaços químics
-Estructura cristal·lina
-Entalpia
-Funcional de densitat, Teoria del
-Hidrogen
-Oxigen
-Carbon
-Chemical bonds
-Density functionals
-Enthalpy
-Hydrogen
-Layer structure (Solids)
-Oxygen
-Surface energy
Tots els drets reservats
Article
American Institute of Physics
         

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