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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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