(Q39942820)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26950084%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

title

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory (English)

1 reference

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10 March 2020

2

1 reference

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10 March 2020

Sebastian Kozuch

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26950084%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

Jan M.L. Martin

series ordinal

4

1 reference

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10 March 2020

author name string

Brina Brauer

series ordinal

1

1 reference

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10 March 2020

language of work or name

English

0 references

publication date

1 August 2016

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26950084%20AND%20SRC:MED&resulttype=core&format=json

Physical Chemistry Chemical Physics

10 March 2020

published in

1 reference

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10 March 2020

volume

18

1 reference

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10 March 2020

issue

31

1 reference

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10 March 2020

page(s)

20905-20925

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26950084%20AND%20SRC:MED&resulttype=core&format=json

On the importance and origin of aromatic interactions in chemistry and biodisciplines

10 March 2020

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Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field

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Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

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Accuracy issues involved in modeling in vivo protein structures using PM7.

21 January 2018

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

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21 January 2018

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Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

21 January 2018

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Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.

21 January 2018

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Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods

21 January 2018

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Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals

21 January 2018

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Explicitly correlated R12/F12 methods for electronic structure

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RI-MP2: first derivatives and global consistency

21 January 2018

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

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Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

21 January 2018

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

21 January 2018

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Property-optimized gaussian basis sets for molecular response calculations

21 January 2018

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Hartree-Fock exchange fitting basis sets for H to Rn.

21 January 2018

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Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

21 January 2018

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Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Generalized Gradient Approximation Made Simple

21 January 2018

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

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A new mixing of Hartree–Fock and local density‐functional theories

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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Benchmark study of DFT functionals for late-transition-metal reactions

21 January 2018

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A Density Functional with Spherical Atom Dispersion Terms

21 January 2018

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Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

21 January 2018

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Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

21 January 2018

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ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

21 January 2018

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Semiempirical hybrid density functional with perturbative second-order correlation

21 January 2018

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Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermoche

21 January 2018

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DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.

21 January 2018

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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.

21 January 2018

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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

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Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

21 January 2018

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

21 January 2018

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Effect of the damping function in dispersion corrected density functional theory.

21 January 2018

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Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

21 January 2018

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CCSD(T)/CBS atomic and molecular benchmarks for H through Ar.

21 January 2018

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Basis set consistent revision of the S22 test set of noncovalent interaction energies.

21 January 2018

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Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

21 January 2018

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MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration

21 January 2018

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

21 January 2018

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The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

21 January 2018

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Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8).

21 January 2018

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Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition.

21 January 2018

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Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

21 January 2018

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Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

21 January 2018

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

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Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies

21 January 2018

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Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

21 January 2018

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The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

21 January 2018

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Electron correlation methods based on the random phase approximation

21 January 2018

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Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]

21 January 2018

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What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

21 January 2018

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Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

21 January 2018

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21 January 2018

Identifiers

DOI

10.1039/C6CP00688D

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26950084%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

1 reference