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BLYP density functionals

Table A5-14 Structures of Two-Heavy-Atom Hydrides. BLYP Density Functional Models... [Pg.515]

For the hydrogen-bonded phenol oxirane complex , the performance of the SCF and BLYP density functional methods was compared, using the Pople s 6-31G(d, p) and 6-311 -F- -G(d, p) basis sets. The MP2/6-31G(d, p) hydrogen-bond energy is Df. = 28.9 kJmoG and the dissociation energy is Do = 23.8 kJmoP. ... [Pg.578]

See other pages where BLYP density functionals is mentioned: [Pg.314] [Pg.344] [Pg.421] [Pg.494] [Pg.89] [Pg.305] [Pg.308] [Pg.335] [Pg.111] [Pg.307] [Pg.426] [Pg.307] [Pg.363]

See also in sourсe #XX -- [ Pg.17 , Pg.42 , Pg.73 , Pg.75 , Pg.117 , Pg.118 , Pg.119 , Pg.121 , Pg.122 , Pg.176 ]

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BLYP

BLYP density functional theory

BLYP functional

Density functional theory with BLYP correlation

Density functionals BLYP functional