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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
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/bip.1979.360180510openalex-snapshot
Experimental studies of molecular interactions between nitrogen bases of nucleic acids
inferredcites →https://doi.org/10.1002/chem.200500255openalex-snapshot
Are the Hydrogen Bonds of RNA (A⋅U) Stronger Than those of DNA (A⋅T)? A Quantum Mechanics Study
inferredcites →https://doi.org/10.1002/chem.200500465openalex-snapshot
Structure and IR Spectrum of Phenylalanyl–Glycyl–Glycine Tripetide in the Gas‐Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic Simulations
inferredcites →https://doi.org/10.1002/jcc.20078openalex-snapshot
Accurate description of van der Waals complexes by density functional theory including empirical corrections
inferredcites →https://doi.org/10.1007/s002140050269openalex-snapshot
RI-MP2: first derivatives and global consistency
inferredcites →https://doi.org/10.1016/0009-2614(89)85118-8openalex-snapshot
Electronic structure calculations on workstation computers: The program system turbomole
inferredcites →https://doi.org/10.1016/j.cplett.2004.04.009openalex-snapshot
CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes
inferredcites →https://doi.org/10.1016/s0009-2614(02)01423-9openalex-snapshot
On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds
inferredcites →https://doi.org/10.1016/s0009-2614(98)00111-0openalex-snapshot
Basis-set convergence in correlated calculations on Ne, N2, and H2O
inferredcites →https://doi.org/10.1016/s0009-2614(98)00862-8openalex-snapshot
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
inferredcites →https://doi.org/10.1016/s0009-2614(98)00866-5openalex-snapshot
Basis-set extrapolation
inferredcites →https://doi.org/10.1016/s0009-2614(99)00179-7openalex-snapshot
Basis-set convergence of the energy in molecular Hartree–Fock calculations
inferredcites →https://doi.org/10.1021/cr9800255openalex-snapshot
Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculations
inferredcites →https://doi.org/10.1021/cr9900331openalex-snapshot
Noncovalent Interactions: A Challenge for Experiment and Theory
inferredcites →https://doi.org/10.1021/ja026759nopenalex-snapshot
Toward True DNA Base-Stacking Energies: MP2, CCSD(T), and Complete Basis Set Calculations
inferredcites →https://doi.org/10.1021/ja036611jopenalex-snapshot
True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of Guanine···Cytosine, Adenine···Thymine, and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Experiment
inferredcites →https://doi.org/10.1021/ja044607hopenalex-snapshot
Unexpectedly Strong Energy Stabilization Inside the Hydrophobic Core of Small Protein Rubredoxin Mediated by Aromatic Residues: Correlated Ab Initio Quantum Chemical Calculations
inferredcites →https://doi.org/10.1021/ja048436sopenalex-snapshot
Accurate Interaction Energies of Hydrogen-Bonded Nucleic Acid Base Pairs
inferredcites →https://doi.org/10.1021/ja049434aopenalex-snapshot
Substituent Effects in π−π Interactions: Sandwich and T-Shaped Configurations
inferredcites →https://doi.org/10.1021/ja993972jopenalex-snapshot
The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons
inferredcites →https://doi.org/10.1021/jp0104886openalex-snapshot
Potential Energy and Free Energy Surfaces of All Ten Canonical and Methylated Nucleic Acid Base Pairs: Molecular Dynamics and Quantum Chemical ab Initio Studies
inferredcites →https://doi.org/10.1021/jp035287bopenalex-snapshot
Small Representative Benchmarks for Thermochemical Calculations
inferredcites →https://doi.org/10.1021/jp046738aopenalex-snapshot
Stabilization Energies of the Hydrogen-Bonded and Stacked Structures of Nucleic Acid Base Pairs in the Crystal Geometries of CG, AT, and AC DNA Steps and in the NMR Geometry of the 5‘-d(GCGAAGC)-3‘ Hairpin: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels
inferredcites →https://doi.org/10.1021/jp049956copenalex-snapshot
Potential Energy Surface of the Cytosine Dimer: MP2 Complete Basis Set Limit Interaction Energies, CCSD(T) Correction Term, and Comparison with the AMBER Force Field
inferredcites →https://doi.org/10.1021/jp0504468openalex-snapshot
Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations
inferredcites →https://doi.org/10.1021/jp050536copenalex-snapshot
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
inferredcites →https://doi.org/10.1021/jp052571popenalex-snapshot
Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods
inferredcites →https://doi.org/10.1039/b105892bopenalex-snapshot
RI-MP2 calculations with extended basis sets—a promising tool for study of H-bonded and stacked DNA base pairs
inferredcites →https://doi.org/10.1039/b502769copenalex-snapshot
The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking
inferredcites →https://doi.org/10.1039/b507036hopenalex-snapshot
How well can new-generation density functional methods describe stacking interactions in biological systems?
inferredcites →https://doi.org/10.1063/1.1286969openalex-snapshot
Erratum: “Infinite basis limits in electronic structure theory” [J. Chem. Phys. 111 , 2921 (1999)]
inferredcites →https://doi.org/10.1063/1.1876092openalex-snapshot
Ab initio calculations of structures and interaction energies of toluene dimers including CCSD(T) level electron correlation correction
inferredcites →https://doi.org/10.1063/1.1906205openalex-snapshot
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
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
inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
inferredcites →https://doi.org/10.1063/1.474919openalex-snapshot
Hydrogen-bonding in glycine and malonaldehyde: Performance of the Lap1 correlation functional
inferredcites →https://doi.org/10.1063/1.475105openalex-snapshot
Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
inferredcites →https://doi.org/10.1063/1.479659openalex-snapshot
Infinite basis limits in electronic structure theory
inferredcites →https://doi.org/10.1080/00268970110088901openalex-snapshot
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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An efficient method by combining different basis sets and SAPT levels
inferred← citeshttps://doi.org/10.1002/jcc.70091openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.70136openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.24563openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.25029openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.25057openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.25151openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.25654openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.26008openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.27183openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.1371openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.1439openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.1452openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.1493openalex-snapshot
Extended tight‐binding quantum chemistry methods
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QUESTDB : A database of highly accurate excitation energies for the electronic structure community
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inferred← citeshttps://doi.org/10.1002/wcms.93openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/128_2014_543openalex-snapshot
Accurate Thermochemistry for Large Molecules with Modern Density Functionals
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