S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures. (Q39718353)

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scientific article published on July 2011

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

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English	S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.	scientific article published on July 2011	S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

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scholarly article

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10 February 2020

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures (English)

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10 February 2020

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computational benchmark

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1

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10 February 2020

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10 February 2020

author name string

Kevin E Riley

2

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10 February 2020

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1 July 2011

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10 February 2020

Journal of Chemical Theory and Computation

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10 February 2020

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10 February 2020

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10 February 2020

2427-2438

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10 February 2020

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.

1 reference

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Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energies

1 reference

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Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes

1 reference

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Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

1 reference

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Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data

1 reference

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Nature and magnitude of aromatic stacking of nucleic acid bases

1 reference

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1 reference

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1 reference

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Improved interaction energy benchmarks for dimers of biological relevance.

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1 reference

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1 reference

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1 reference

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20 August 2018

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

1 reference

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On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level

1 reference

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Identifiers

10.1021/CT2002946

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10 February 2020

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10 February 2020

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10 February 2020

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