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Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
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Outgoing claims: the papers this work cites, builds on, or argues with.
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State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method
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Nature of Binding in Planar Halogen–Benzene Assemblies and Their Possible Visualization in Scanning Probe Microscopy
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c02838openalex-snapshot
Surprisingly Good Performance of XYG3 Family Functionals Using a Scaled KS-MP3 Correlation
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c03877openalex-snapshot
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin–Wigner Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b01641openalex-snapshot
Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b03652openalex-snapshot
Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?
inferred← citeshttps://doi.org/10.1021/acs.macromol.4c00838openalex-snapshot
Insights into Conformation, Crystal Structure, and Material Properties of Plant-Derived Poly(alkylene 2,5-furandicarboxylate)s as Sustainable Alternatives to Petroleum-Derived Analogues
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/acsomega.7b01367openalex-snapshot
Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces
inferred← citeshttps://doi.org/10.1021/acsomega.9b04111openalex-snapshot
Molecular Design of Aromatic Polythionoesters
inferred← citeshttps://doi.org/10.1021/ar200255popenalex-snapshot
Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
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/ct100172wopenalex-snapshot
Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation−Reconstruction Approach
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/ct100389dopenalex-snapshot
Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals
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/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/ct200484eopenalex-snapshot
Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes
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/ct200930xopenalex-snapshot
Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
inferred← citeshttps://doi.org/10.1021/ct300215popenalex-snapshot
Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers
inferred← citeshttps://doi.org/10.1021/ct3002305openalex-snapshot
A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides
inferred← citeshttps://doi.org/10.1021/ct3003018openalex-snapshot
Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions
inferred← citeshttps://doi.org/10.1021/ct3004723openalex-snapshot
Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MP n , and SCS-MP n Procedures—A Caveat
inferred← citeshttps://doi.org/10.1021/ct300647kopenalex-snapshot
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
inferred← citeshttps://doi.org/10.1021/ct300780uopenalex-snapshot
Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals
inferred← citeshttps://doi.org/10.1021/ct300842dopenalex-snapshot
Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods
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/ct400036bopenalex-snapshot
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
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/ct401015eopenalex-snapshot
Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme
inferred← citeshttps://doi.org/10.1021/ct500350nopenalex-snapshot
Wave Function and Density Functional Theory Studies of Dihydrogen Complexes
inferred← citeshttps://doi.org/10.1021/ct501129sopenalex-snapshot
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
inferred← citeshttps://doi.org/10.1021/ct501184wopenalex-snapshot
Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions
inferred← citeshttps://doi.org/10.1021/ct9000922openalex-snapshot
Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes
inferred← citeshttps://doi.org/10.1021/ct900126qopenalex-snapshot
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives
inferred← citeshttps://doi.org/10.1021/ct900376ropenalex-snapshot
On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations
inferred← citeshttps://doi.org/10.1021/ct9005135openalex-snapshot
Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions
inferred← citeshttps://doi.org/10.1021/ct9005882openalex-snapshot
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
inferred← citeshttps://doi.org/10.1021/ja103062gopenalex-snapshot
Hydrogen Molecules inside Fullerene C70: Quantum Dynamics, Energetics, Maximum Occupancy, And Comparison with C60
inferred← citeshttps://doi.org/10.1021/jp101258qopenalex-snapshot
Structural Variability and the Nature of Intermolecular Interactions in Watson−Crick B-DNA Base Pairs
inferred← citeshttps://doi.org/10.1021/jp104411xopenalex-snapshot
Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components
inferred← citeshttps://doi.org/10.1021/jp205831nopenalex-snapshot
Structure of 2,4-Diaminopyrimidine–Theobromine Alternate Base Pairs
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/jp312644topenalex-snapshot
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
inferred← citeshttps://doi.org/10.1021/jp401429uopenalex-snapshot
What Can We Learn about Dispersion from the Conformer Surface of n -Pentane?
inferred← citeshttps://doi.org/10.1021/jp408778xopenalex-snapshot
On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study
inferred← citeshttps://doi.org/10.1021/jp410723vopenalex-snapshot
Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds
inferred← citeshttps://doi.org/10.1021/jp4121854openalex-snapshot
At What Chain Length Do Unbranched Alkanes Prefer Folded Conformations?
inferred← citeshttps://doi.org/10.1021/jp510249vopenalex-snapshot
Simplified Wave Function Models in Thermochemical Protocols Based on Bond Separation Reactions
inferred← citeshttps://doi.org/10.1021/jp5122189openalex-snapshot
Theoretical Study of the Adsorption of Alkylamines in H-Mordenite: The Role of Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/jp9035452openalex-snapshot
Red-Shifted Hydrogen Bonds and Blue-Shifted van der Waals Contact in the Standard Watson−Crick Adenine−Thymine Base Pair
inferred← citeshttps://doi.org/10.1021/jp904542kopenalex-snapshot
Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes
inferred← citeshttps://doi.org/10.1021/jp9059467openalex-snapshot
Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method
inferred← citeshttps://doi.org/10.1021/jp9099495openalex-snapshot
Accurately Characterizing the π−π Interaction Energies of Indole−Benzene Complexes
inferred← citeshttps://doi.org/10.1038/s41597-021-00833-xopenalex-snapshot
Quantum chemical benchmark databases of gold-standard dimer interaction energies
inferred← citeshttps://doi.org/10.1039/b907260hopenalex-snapshot
Cooperativity in noncovalent interactions of biologically relevant molecules
inferred← citeshttps://doi.org/10.1039/b924461aopenalex-snapshot
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions
inferred← citeshttps://doi.org/10.1039/c003951aopenalex-snapshot
Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study
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/c0cp01370fopenalex-snapshot
Spectral shifts and structures of phenol⋯Arn clusters
inferred← citeshttps://doi.org/10.1039/c0nj00142bopenalex-snapshot
Chirality influence on the aggregation of methyl mandelate
inferred← citeshttps://doi.org/10.1039/c1cp00025jopenalex-snapshot
Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) Complexes
inferred← citeshttps://doi.org/10.1039/c1cp22525aopenalex-snapshot
MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets
inferred← citeshttps://doi.org/10.1039/c1pc90005fopenalex-snapshot
The calculation of intermolecular interaction energies
inferred← citeshttps://doi.org/10.1039/c2cp23949copenalex-snapshot
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
inferred← citeshttps://doi.org/10.1039/c2cp24090dopenalex-snapshot
Improving density functional theory for crystal polymorph energetics
inferred← citeshttps://doi.org/10.1039/c2cp40904fopenalex-snapshot
XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures
inferred← citeshttps://doi.org/10.1039/c2cp40905dopenalex-snapshot
A pass too far: dissociation of internal energy selected paracyclophane cations, theory and experiment
inferred← citeshttps://doi.org/10.1039/c2cp41874fopenalex-snapshot
The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes
inferred← citeshttps://doi.org/10.1039/c2cp41987dopenalex-snapshot
The DNA and RNA sugar–phosphate backbone emerges as the key player. An overview of quantum-chemical, structural biology and simulation studies
inferred← citeshttps://doi.org/10.1039/c3ce40709hopenalex-snapshot
The structure of the melamine–cyanuric acid co-crystal
inferred← citeshttps://doi.org/10.1039/c3cp54374aopenalex-snapshot
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
inferred← citeshttps://doi.org/10.1039/c3ra46191bopenalex-snapshot
Unraveling the interplay of different contributions to the stability of the quinhydrone dimer
inferred← citeshttps://doi.org/10.1039/c4cp00316kopenalex-snapshot
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
inferred← citeshttps://doi.org/10.1039/c5cp01094bopenalex-snapshot
A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers
inferred← citeshttps://doi.org/10.1039/c5cp03599fopenalex-snapshot
Modelling of graphene functionalization
inferred← citeshttps://doi.org/10.1039/c5cp04427hopenalex-snapshot
A comparison of ab initio quantum-mechanical and experimental D 0 binding energies of eleven H-bonded and eleven dispersion-bound complexes
inferred← citeshttps://doi.org/10.1039/c5ra17883eopenalex-snapshot
Structure–property relationships of aromatic polyamides and polythioamides: comparative consideration with those of analogous polyesters, polythioesters and polydithioesters
inferred← citeshttps://doi.org/10.1039/c6ce02373hopenalex-snapshot
Energy decomposition of intermolecular interactions in energetic co-crystals
inferred← citeshttps://doi.org/10.1039/c7cp02762aopenalex-snapshot
B–H⋯π: a nonclassical hydrogen bond or dispersion contact?
inferred← citeshttps://doi.org/10.1039/c7cp06417aopenalex-snapshot
Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems
inferred← citeshttps://doi.org/10.1039/c9cp06792bopenalex-snapshot
How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters?
inferred← citeshttps://doi.org/10.1039/d0cp03466eopenalex-snapshot
Curvature and size effects hinder halogen bonds with extended π systems
inferred← citeshttps://doi.org/10.1039/d0ra09555aopenalex-snapshot
Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations
inferred← citeshttps://doi.org/10.1039/d2cp04715bopenalex-snapshot
Ionization energies of metallocenes: a coupled cluster study of cobaltocene
inferred← citeshttps://doi.org/10.1039/d4cc01030bopenalex-snapshot
Towards tailoring hydrophobic interaction with uranyl( vi ) oxygen for C–H activation
inferred← citeshttps://doi.org/10.1063/1.3378024openalex-snapshot
Basis set consistent revision of the S22 test set of noncovalent interaction energies
inferred← citeshttps://doi.org/10.1063/1.3503041openalex-snapshot
Spin-component-scaled Møller–Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved properties
inferred← citeshttps://doi.org/10.1063/1.3545971openalex-snapshot
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
inferred← citeshttps://doi.org/10.1063/1.3611020openalex-snapshot
Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method
inferred← citeshttps://doi.org/10.1063/1.3624370openalex-snapshot
Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals
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