A systematic comparison of molecular properties obtained using Hartree–Fock, a hybrid Hartree–Fock density‐functional‐theory, and coupled‐cluster methods

1994 ◽  
Vol 100 (9) ◽  
pp. 6550-6561 ◽  
Author(s):  
Nevin Oliphant ◽  
Rodney J. Bartlett
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Properties ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Systematic Comparison ◽  
Hartree Fock ◽  
Coupled Cluster Methods ◽  
Cluster Methods

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

A computational study for the reaction mechanism of 2,2-azobis(isobutyronitrile)-initiated oxidative cleavage of the geminal alkenes

2021 ◽  
Author(s):  
Selçuk EŞSİZ ◽  
Uğur Bozkaya
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Oxidative Cleavage ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of 2,2-azobis(isobutyronitrile) (AIBN)-initiated aerobic oxidative cleavage of alkenes is carried out employing density functional theory (DFT) and high-level coupled-cluster methods, such as coupled-cluster singles and doubles with...

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