BLYPBecke-Lee-Yang-Parr (Density-Functional Theory)
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References in periodicals archive ?
[21] report the vibrational assignment of trifluoroacetyl acetone using B3LYP, B3PW91, BLYP, BPW91, and G96LYP functionals.
The Functional is set to GGA and BLYP. In the Electronic Tab we set the Basis Set to DNP.
The geometries for n-formyl-alanine-amide and acetamide were optimized using density functional theory (DFT) at the BLYP level and 3-21G, 6-31G*, and 6-311G** basis sets.