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

https://doi.org/10.1063/1.3378024
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
inferredcites →https://doi.org/10.1002/jcc.20570openalex-snapshot
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
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Spin-Component Scaling Methods for Weak and Stacking Interactions
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Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations
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Origin of Attraction and Directionality of the π/π Interaction: Model Chemistry Calculations of Benzene Dimer Interaction
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inferredcites →https://doi.org/10.1039/b600027dopenalex-snapshot
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Performance of spin-component-scaled Møller–Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions
inferredcites →https://doi.org/10.1039/b804334eopenalex-snapshot
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
inferredcites →https://doi.org/10.1039/b804672gopenalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2747243openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2883974openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.3173809openalex-snapshot
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
inferredcites →https://doi.org/10.1063/1.3378024openalex-snapshot
Basis set consistent revision of the S22 test set of noncovalent interaction energies
inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Noncovalent Interactions in Hydrated Nitrosonium Ion Clusters Mediated by Hydrogen-Bonded Water Networks
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b00379openalex-snapshot
Dispersion Correction Derived from First Principles for Density Functional Theory and Hartree–Fock Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03203openalex-snapshot
Diagrammatic Simplification of Linearized Coupled Cluster Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c04923openalex-snapshot
Reliable Structures and Electronic Energies of Small Water Clusters Using Density Functional and Local Correlation Coupled Cluster Model Chemistries
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c06100openalex-snapshot
Theoretical Study on the Chemical Kinetics of tert -Butyl Hydroperoxide Pyrolysis: A Combined Ab Initio and Master Equation Approach
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c06215openalex-snapshot
Computational Investigation of the Reaction Kinetics between 2-Hydroxyethyl Radical and Nitrogen Dioxide
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c00689openalex-snapshot
Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c01097openalex-snapshot
Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T)
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00682openalex-snapshot
Multipole Moments in the Effective Fragment Potential Method
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b11628openalex-snapshot
Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b08644openalex-snapshot
Performance of Tao–Mo Semilocal Functional with rVV10 Dispersion-Correction: Influence of Different Correlation
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b11900openalex-snapshot
Ab Initio Extended Hartree–Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c00360openalex-snapshot
Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c01157openalex-snapshot
Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c00936openalex-snapshot
Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c03722openalex-snapshot
Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b00946openalex-snapshot
Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation
inferred← citeshttps://doi.org/10.1021/acsinfecdis.7b00003openalex-snapshot
Exploring Covalent Allosteric Inhibition of Antigen 85C from Mycobacterium tuberculosis by Ebselen Derivatives
inferred← citeshttps://doi.org/10.1021/acsomega.2c01888openalex-snapshot
A Minimum Quantum Chemistry CCSD(T)/CBS Data Set of Dimeric Interaction Energies for Small Organic Functional Groups: Heterodimers
inferred← citeshttps://doi.org/10.1021/ar200255popenalex-snapshot
Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
inferred← citeshttps://doi.org/10.1021/ar3000794openalex-snapshot
Aromatic Interactions as Control Elements in Stereoselective Organic Reactions
inferred← citeshttps://doi.org/10.1021/ar500144sopenalex-snapshot
Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond
inferred← citeshttps://doi.org/10.1021/bk-2016-1234.ch008openalex-snapshot
Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction
inferred← citeshttps://doi.org/10.1021/ci200406sopenalex-snapshot
Assessment of Weak Intermolecular Interactions Across QM/MM Noncovalent Boundaries
inferred← citeshttps://doi.org/10.1021/ci300374gopenalex-snapshot
JACOB: A Dynamic Database for Computational Chemistry Benchmarking
inferred← citeshttps://doi.org/10.1021/cr1000173openalex-snapshot
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
inferred← citeshttps://doi.org/10.1021/ct1001494openalex-snapshot
A System-Dependent Density-Based Dispersion Correction
inferred← citeshttps://doi.org/10.1021/ct1002253openalex-snapshot
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
inferred← citeshttps://doi.org/10.1021/ct100445sopenalex-snapshot
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods
inferred← citeshttps://doi.org/10.1021/ct100466kopenalex-snapshot
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct100468fopenalex-snapshot
An Error and Efficiency Analysis of Approximations to Møller−Plesset Perturbation Theory
inferred← citeshttps://doi.org/10.1021/ct100469bopenalex-snapshot
Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions
inferred← citeshttps://doi.org/10.1021/ct100651fopenalex-snapshot
Parameterization of a B3LYP Specific Correction for Noncovalent Interactions and Basis Set Superposition Error on a Gigantic Data Set of CCSD(T) Quality Noncovalent Interaction Energies
inferred← citeshttps://doi.org/10.1021/ct1006604openalex-snapshot
Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals
inferred← citeshttps://doi.org/10.1021/ct200185hopenalex-snapshot
Accurate Intermolecular Potentials with Physically Grounded Electrostatics
inferred← citeshttps://doi.org/10.1021/ct2002946openalex-snapshot
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
inferred← citeshttps://doi.org/10.1021/ct200374mopenalex-snapshot
Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP
inferred← citeshttps://doi.org/10.1021/ct200396xopenalex-snapshot
Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures
inferred← citeshttps://doi.org/10.1021/ct200523aopenalex-snapshot
Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries
inferred← citeshttps://doi.org/10.1021/ct2005616openalex-snapshot
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
inferred← citeshttps://doi.org/10.1021/ct200602xopenalex-snapshot
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
inferred← citeshttps://doi.org/10.1021/ct200618bopenalex-snapshot
An Assessment of the vdW-TS Method for Extended Systems
inferred← citeshttps://doi.org/10.1021/ct200644wopenalex-snapshot
Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct200673aopenalex-snapshot
Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set
inferred← citeshttps://doi.org/10.1021/ct200679bopenalex-snapshot
Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures
inferred← citeshttps://doi.org/10.1021/ct300603dopenalex-snapshot
Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction
inferred← citeshttps://doi.org/10.1021/ct300711ropenalex-snapshot
First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects
inferred← citeshttps://doi.org/10.1021/ct300715sopenalex-snapshot
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
inferred← citeshttps://doi.org/10.1021/ct300735gopenalex-snapshot
Assessment of a Nonlocal Correction Scheme to Semilocal Density Functional Theory Methods
inferred← citeshttps://doi.org/10.1021/ct300778eopenalex-snapshot
A Density Functional with Spherical Atom Dispersion Terms
inferred← citeshttps://doi.org/10.1021/ct3008809openalex-snapshot
Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study
inferred← citeshttps://doi.org/10.1021/ct400149jopenalex-snapshot
Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct4002202openalex-snapshot
Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme
inferred← citeshttps://doi.org/10.1021/ct4003515openalex-snapshot
Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer
inferred← citeshttps://doi.org/10.1021/ct400358fopenalex-snapshot
Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets
inferred← citeshttps://doi.org/10.1021/ct400446topenalex-snapshot
Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional
inferred← citeshttps://doi.org/10.1021/ct400558wopenalex-snapshot
Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems
inferred← citeshttps://doi.org/10.1021/ct4006739openalex-snapshot
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
inferred← citeshttps://doi.org/10.1021/ct4007212openalex-snapshot
On the Short-Range Behavior of Correlated Pair Functions from the Adiabatic-Connection Fluctuation–Dissipation Theorem of Density-Functional Theory
inferred← citeshttps://doi.org/10.1021/ct4008124openalex-snapshot
Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller–Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization
inferred← citeshttps://doi.org/10.1021/ct500026vopenalex-snapshot
How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
inferred← citeshttps://doi.org/10.1021/ct500335bopenalex-snapshot
Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
inferred← citeshttps://doi.org/10.1021/ct500347qopenalex-snapshot
Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies
inferred← citeshttps://doi.org/10.1021/ct500573fopenalex-snapshot
A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations
inferred← citeshttps://doi.org/10.1021/ct500642xopenalex-snapshot
Spin-Component-Scaled Double-Hybrid Density Functionals with Nonlocal van der Waals Correlations for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct500860vopenalex-snapshot
Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations
inferred← citeshttps://doi.org/10.1021/ja3063309openalex-snapshot
Quantum-Mechanical Analysis of the Energetic Contributions to π Stacking in Nucleic Acids versus Rise, Twist, and Slide
inferred← citeshttps://doi.org/10.1021/jo302156popenalex-snapshot
Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
inferred← citeshttps://doi.org/10.1021/jp1119684openalex-snapshot
Structure of the Indole−Benzene Dimer Revisited
inferred← citeshttps://doi.org/10.1021/jp202560dopenalex-snapshot
Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods
inferred← citeshttps://doi.org/10.1021/jp202687gopenalex-snapshot
CH···π Interactions Do Not Contribute to Hydrogen Transfer Catalysis by Glycerol Dehydratase
inferred← citeshttps://doi.org/10.1021/jp202770copenalex-snapshot
Evaluation of a Combination of Local Hybrid Functionals with DFT-D3 Corrections for the Calculation of Thermochemical and Kinetic Data
inferred← citeshttps://doi.org/10.1021/jp203963fopenalex-snapshot
Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods
inferred← citeshttps://doi.org/10.1021/jp2040345openalex-snapshot
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
inferred← citeshttps://doi.org/10.1021/jp2047954openalex-snapshot
Effective Fragment Potential Study of the Interaction of DNA Bases
inferred← citeshttps://doi.org/10.1021/jp209536eopenalex-snapshot
Benchmark Interaction Energies for Biologically Relevant Noncovalent Complexes Containing Divalent Sulfur
inferred← citeshttps://doi.org/10.1021/jp2106132openalex-snapshot
Hydrogen-Bonding Networks from First-Principles: Exploring the Guanidine Crystal
inferred← citeshttps://doi.org/10.1021/jp211997bopenalex-snapshot
Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/jp302096vopenalex-snapshot
Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
inferred← citeshttps://doi.org/10.1021/jp3075207openalex-snapshot
Theoretical Study of the Stacking Behavior of Selected Polycondensed Aromatic Hydrocarbons with Various Symmetries
inferred← citeshttps://doi.org/10.1021/jp311180uopenalex-snapshot
Effect of Guanine to Inosine Substitution on Stability of Canonical DNA and RNA Duplexes: Molecular Dynamics Thermodynamics Integration Study
inferred← citeshttps://doi.org/10.1021/jp4121854openalex-snapshot
At What Chain Length Do Unbranched Alkanes Prefer Folded Conformations?
inferred← citeshttps://doi.org/10.1021/jp5005506openalex-snapshot
Double-Hybrid Density Functionals Free of Dispersion and Counterpoise Corrections for Non-Covalent Interactions
inferred← citeshttps://doi.org/10.1021/jp510288kopenalex-snapshot
Modeling Systems with π–π Interactions Using the Hartree–Fock Method with an Empirical Dispersion Correction
inferred← citeshttps://doi.org/10.1021/jp912094qopenalex-snapshot
Optimal π-Stacking Interaction Energies in Parallel-Displaced Aryl/Aryl Dimers are Predicted by the Dimer Heavy Atom Count
inferred← citeshttps://doi.org/10.1021/jz200238fopenalex-snapshot
A Parameter-Free Density Functional That Works for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/jz201170dopenalex-snapshot
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
inferred← citeshttps://doi.org/10.1021/jz301015popenalex-snapshot
Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
inferred← citeshttps://doi.org/10.1021/jz301694bopenalex-snapshot
Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller–Plesset Calculations in the Small Aug-cc-pVDZ Basis Set
inferred← citeshttps://doi.org/10.1038/s41524-024-01249-yopenalex-snapshot
Coupled cluster finite temperature simulations of periodic materials via machine learning
inferred← citeshttps://doi.org/10.1038/s41557-018-0001-3openalex-snapshot
Scattering resonances in bimolecular collisions between NO radicals and H2 challenge the theoretical gold standard
inferred← citeshttps://doi.org/10.1039/bk9781782621737-00069openalex-snapshot
Using Computational Quantum Chemistry as a Tool to Understand the Structure of Molecular Crystals and the Nature of their Intermolecular Interactions
inferred← citeshttps://doi.org/10.1039/c0cp00158aopenalex-snapshot
Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions
inferred← citeshttps://doi.org/10.1039/c0cp00549eopenalex-snapshot
Density functional approximations for charge transfer excitations with intermediate spatial overlap
inferred← citeshttps://doi.org/10.1039/c0cp01537gopenalex-snapshot
CO 2 adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials
inferred← citeshttps://doi.org/10.1039/c0cp02626copenalex-snapshot
The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods
inferred← citeshttps://doi.org/10.1039/c0cp02784gopenalex-snapshot
The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry
inferred← citeshttps://doi.org/10.1039/c0cp02984jopenalex-snapshot
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
inferred← citeshttps://doi.org/10.1039/c1cp20591aopenalex-snapshot
Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds
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