Assessing the Performances of Dispersion-Corrected Density

Oct 30, 2014 - The DCACP, Grimme's D3, and Becke and Johnson's exchange-hole (XDM) methods, when used with the BLYP, PBE, and B86b functionals, ...

Oct 30, 2014 - Karaghiosoff , K.; Klapöetke , T. M.; Mayer , P.; Sabaté , C. M.; Penger , A.; Welch , J. M. Salts of Methylated 5-Aminotetrazoles with Energetic ...

Mar 14, 2008 - Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The 3d0-Metals. John S. Sears andC. David Sherrill*. Center for Computational Molecular Science and Technology, School of Chemistry

Center for Computational Molecular Science and Technology, School of ... A series of metal-salen complexes of the 3d0 metals Sc(III), Ti(IV), V(V), Cr(VI), and ...

Oct 13, 2010 - Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The M06 Suite of Functionals and the d4- ...

Mar 14, 2008 - ... and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400. J. Phys. Chem. A , 2008, 112 (15), pp 3466–3477.

Oct 13, 2010 - Copyright © 2010 American Chemical Society. * To whom correspondence should be addressed. E-mail: [email protected]. Cite this:J. Phys.

Mar 14, 2008 - explored using high-level electronic structure methods including coupled-cluster theory with singles, doubles, and perturbative triples as well ...

Mar 7, 2017 - PBE,44 HSE06,45 HISS,46 PBE0,47 PBEsol,41 HSEsol,48 and. PBEsol0 functionals were selected. Taking into account the conclusions of ref ...

Oct 9, 2018 - Density functional theory (DFT) has been widely employed to study the gas adsorption properties of surface-based or nanoscale structures.