The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations

Pawel M. Kozlowski; Manoj Kumar; Piotr Piecuch; Wei Li; Nicholas P. Bauman; Jared A. Hansen; Piotr Lodowski; Maria Jaworska

doi:10.1021/ct300170y

The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct300170y ◽

2012 ◽

Vol 8 (6) ◽

pp. 1870-1894 ◽

Cited By ~ 68

Author(s):

Pawel M. Kozlowski ◽

Manoj Kumar ◽

Piotr Piecuch ◽

Wei Li ◽

Nicholas P. Bauman ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory ◽

Benchmark Analysis ◽

Bond Dissociation ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.4773016 ◽

2013 ◽

Vol 138 (2) ◽

pp. 024111 ◽

Cited By ~ 98

Author(s):

Andrew M. Teale ◽

Ola B. Lutnæs ◽

Trygve Helgaker ◽

David J. Tozer ◽

Jürgen Gauss

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spin Rotation ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Shielding Constants ◽

Coupled Cluster Calculations

Reply to comment on ‘The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations’

Chemical Physics Letters ◽

10.1016/j.cplett.2005.09.140 ◽

2006 ◽

Vol 417 (4-6) ◽

pp. 570-572 ◽

Cited By ~ 3

Author(s):

B.J. Costa Cabral ◽

Sylvio Canuto

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Basis Set ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations ◽

Homolytic Dissociation

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.3242081 ◽

2009 ◽

Vol 131 (14) ◽

pp. 144104 ◽

Cited By ~ 38

Author(s):

Ola B. Lutnæs ◽

Andrew M. Teale ◽

Trygve Helgaker ◽

David J. Tozer ◽

Kenneth Ruud ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations

Interaction between O2 and neutral/charged Au (n= 1–3) clusters: A comparative study between density-functional theory and coupled cluster calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2013.12.029 ◽

2014 ◽

Vol 592 ◽

pp. 127-131 ◽

Cited By ~ 7

Author(s):

Yu Zhao ◽

Navneet Singh Khetrapal ◽

Hui Li ◽

Yi Gao ◽

Xiao Cheng Zeng

Keyword(s):

Density Functional Theory ◽

Comparative Study ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations

The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2005.02.100 ◽

2005 ◽

Vol 406 (4-6) ◽

pp. 300-305 ◽

Cited By ~ 24

Author(s):

B.J. Costa Cabral ◽

Sylvio Canuto

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Basis Set ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations ◽

Homolytic Dissociation

Comment on “The enthalpy of the O–H homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations” by B.J. Costa Cabral and S. Canuto [Chem. Phys. Lett. 406 (2005) 300–305]

Chemical Physics Letters ◽

10.1016/j.cplett.2005.09.139 ◽

2006 ◽

Vol 417 (4-6) ◽

pp. 566-569 ◽

Cited By ~ 4

Author(s):

Gino A. DiLabio ◽

Peter Mulder

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chem Phys ◽

Basis Set ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Coupled Cluster Calculations ◽

Homolytic Dissociation

Aerobic Oxidation of Methanol to Formic Acid on Au8–: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp4030969 ◽

2013 ◽

Vol 117 (40) ◽

pp. 10416-10427 ◽

Cited By ~ 15

Author(s):

Jared A. Hansen ◽

Masahiro Ehara ◽

Piotr Piecuch

Keyword(s):

Density Functional Theory ◽

Formic Acid ◽

Density Functional ◽

Aerobic Oxidation ◽

Density Functional Theory Calculations ◽

Coupled Cluster ◽

Functional Theory ◽

Benchmark Analysis ◽

Oxidation Of Methanol

Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds

The Journal of Organic Chemistry ◽

10.1021/jo301612a ◽

2012 ◽

Vol 77 (22) ◽

pp. 10093-10104 ◽

Cited By ~ 15

Author(s):

Elyas Nazarparvar ◽

Mansour Zahedi ◽

Erik Klein

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonds ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory ◽

Intramolecular Hydrogen Bonds ◽

Bond Dissociation ◽

Resveratrol Derivatives ◽

Intramolecular Hydrogen

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

RSC Advances ◽

10.1039/d1ra01649k ◽

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)].

Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels

The Journal of Chemical Physics ◽

10.1063/1.1615953 ◽

2003 ◽

Vol 119 (18) ◽

pp. 9355-9363 ◽

Cited By ~ 21

Author(s):

O. Fossgaard ◽

O. Gropen ◽

E. Eliav ◽

T. Saue

Keyword(s):

Density Functional Theory ◽

Homologous Series ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory