Becke’s three-parameter hybrid functional

Becke s three-parameter hybrid functional using the Lee, Yang and Parr correlation functional... 

B3LYP Becke s three-parameter hybrid functional... 

Though there are many density functionals available to study the ion-molecule complexes using the DFT, as mentioned earher, the Becke s three-parameter hybrid functional, B3LYP, which includes a mixture of HF exchange and DFT exchange correlation has been much popular and nsing which reliable to accurate results have been obtained on many systems. The Becke s three-parameter functional [83, 84] has the form + -A) Ef" +CAEc ° , where the... 

Common language of electronic structure theory, validating density functional theory, standardization of Gaussian basis sets, semiempirical methods, B3LYP functional (Becke s three-parameter hybrid functional using the LYP correlation functional), well-defined procedures for QM algorithms... 

Scheme 7.1 Isodesmic equation for the conversion of methane and propane into ethane (the abbreviation for the theoretical method, B3LYP/6-31 G(d), indicates the use of Becke s three-parameter hybrid exchange functional with the Lee-Yang-Parr correlation functional and a double-f Pople-type split valence basis set with one set of d-type polarization functions).

In addition to isolation and characterization of the ruthenacycle complexes 18 or 32, the detailed reaction mechanism of the [2 + 2 + 2] cyclotrimerization of acetylene was analyzed by means of density functional calculations with the Becke s three-parameter hybrid density functional method (B3LYP) [25, 33]. As shown in Scheme 4.12, the acetylene cyclotrimerization is expected to proceed with formal insertion/reductive elimination mechanism. The acetylene insertion starts with the formal [2 + 2] cycloaddition of the ruthenacycle 35 and acetylene via 36 with almost no activation barrier, leading to the bicydic intermediate 37. The subsequent ring-... 

B3PW91 Becke s three-parameter hybrid exchange functional with Perdew and Wang s 1991 gradient corrected correlation functional BD Bruckner doubles coupled cluster expansion including single and... 

B3LYP Becke s three-parameter hybrid extiiange functional with the Lee-Yang-Parr correlation frmctional Bu butyl... 

All calculations were performed using Becke s three parameter hybrid density functional method [69] (B3LYP) as implemented in the Gaussian98 program package [45],... 

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