Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
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Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesDesign of stereoelectronically promoted super lewis acids and unprecedented chemistry of their complexes.Quantum Chemical Modeling of Hydrogen Bonding in Ionic LiquidsPush it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations.State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2.Quantum chemical MP2 results on some hydrates of cytosine: binding sites, energies and the first hydration shell.Predicting the Ionic Product of WaterEvaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method.Methoxy and Methyl Group Rotation: Solid-State NMR (1) H Spin-Lattice Relaxation, Electronic Structure Calculations, X-ray Diffractometry, and Scanning Electron Microscopy.Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.The effect of atomic ions on model σ-hole bonded complexes of AH3Y (A = C, Si, Ge; Y = F, Cl, Br).Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!Hybrid organic-inorganic CH3 NH3 PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design.Photodetachment spectroscopy of the beryllium oxide anion, BeO.Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3.Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene.Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules.Theoretical investigation of gas-phase molecular complex formation between 2-hydroxy thiophenol and a water molecule.Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density functional methods.The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations.The same number of optimized parameters scheme for determining intermolecular interaction energies.Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo[4,3-d]pyrimidine heterocycle core.Theoretical study of interactions between electron-deficient arenes and coinage metal anions.Triel Bonds, π-Hole-π-Electrons Interactions in Complexes of Boron and Aluminium Trihalides and Trihydrides with Acetylene and Ethylene.The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies.Resonance Character of Copper/Silver/Gold Bonding in Small Molecule⋅⋅⋅MX (X=F, Cl, Br, CH3, CF3) Complexes
P2860
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P2860
Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
@en
type
label
Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
@en
prefLabel
Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
@en
P356
P1476
Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
@en
P2093
E J Baerends
Ł M Mentel
P304
P356
10.1021/CT400990U
P577
2013-12-31T00:00:00Z