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

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Items 101–200 of 238

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11. Another Angle on Benchmarking Noncovalent Interactions
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17. Chalcogen-bonded donor–acceptor complexes of 5,6-dicyano[1,2,5]selenadiazolo[3,4- b ]pyrazine with halide ions
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19. Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases
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20. Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes
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21. Formulation of a Dressed Coupled-Cluster Method with Implicit Triple Excitations and Benchmark Application to Hydrogen-Bonded Systems
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22. Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer n-Alkane Chains
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23. Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic Connection─Higher Accuracy at Lower Cost
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25. Probing the basis set limit for thermochemical contributions of inner-shell correlation: balance of core-core and core-valence contributions
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26. Uncertainty Distribution of Crystal Structure Prediction
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27. Thermochemistry of Guanine Tautomers Re-Examined by Means of High-Level CCSD(T) Composite Ab Initio Methods*
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28. Tuning the Binding Strength of Even and Uneven Hydrogen-Bonded Arrays with Remote Substituents
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29. Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit
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30. Do Secondary Electrostatic Interactions Influence Multiple Dihydrogen Bonds? AA−DD Array on an Amine‐Borane Aza‐Coronand: Theoretical Studies and Synthesis
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31. High-Throughput Screening of Molecule/Polymer Photocatalysts for the Hydrogen Evolution Reaction
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32. A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter
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33. Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking
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34. Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro
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35. Photoinduced electron transfer in host–guest complexes of double nanohoops
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37. Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
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38. Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation
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40. Toward a correct treatment of core properties with local hybrid functionals
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41. Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset
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42. Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
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43. Ab Initio Extended Hartree–Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms
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44. Contemporary DFT: learning from traditional and recent trends for the development and assessment of accurate exchange–correlation functionals
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45. Application of modern artificial intelligence techniques in the development of organic molecular force fields
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46. Structural and Energetic Properties of Amino Acids and Peptides Benchmarked by Accurate Theoretical and Experimental Data
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47. Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
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48. Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry
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49. Automatic generation of complementary auxiliary basis sets for explicitly correlated methods
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50. Many-body dispersion in model systems and the sensitivity of self-consistent screening
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51. SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional
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53. Correcting Dispersion Corrections with Density-Corrected DFT
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54. Suppressing the gauge problem in local hybrid functionals without a calibration function: The choice of local mixing function
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55. Does Basis Set Superposition Error Significantly Affect Post‐ CCSD ( T ) Corrections?
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56. Machine learning for accuracy in density functional approximations
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58. The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert
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59. Relative electronic and free energies of octane's unique conformations
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60. A simple fragment-based method for van der Waals corrections over density functional theory
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61. DSD-PBEP86-NL and DOD-PBEP86-NL functionals for noncovalent interactions: Basis set effects and tentative applications to large noncovalent systems
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62. Active learning of potential-energy surfaces of weakly bound complexes with regression-tree ensembles
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63. Enhancing Molecular Energy Predictions with Physically Constrained Modifications to the Neural Network Potential
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64. Supramolecular Diversity, Theoretical Investigation and Antibacterial Activity of Cu, Co and Cd Complexes Based on the Tridentate N,N,O-Schiff Base Ligand Formed In Situ
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65. A comprehensive benchmark ab initio survey of the stationary points and products of the OH· + CH3OH system
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66. Competition between Solvent···Solvent and Solvent···Solute Interactions in the Microhydration of the Tetrafluoroborate Anion, BF4–(H2O)n=1,2,3,4
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68. The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State
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69. MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?
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70. MP2-F12 basis set convergence for the S66 noncovalent interactions benchmark: Transferability of the complementary auxiliary basis set (CABS)
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71. The QDπ dataset, training data for drug-like molecules and biopolymer fragments and their interactions
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72. Machine-Learning Interatomic Potentials Achieving CCSD(T) Accuracy for Systems with Extended Covalent Networks and van der Waals Interactions
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76. Accuracy of Intermolecular interaction Energies, Particularly Those of Hetero Atom Containing Molecules Obtained by van der Waals DFT Calculations
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77. Energetics of (H2O)20 isomers by means of F12 canonical and localized coupled cluster methods
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78. A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach
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79. Optimizing the basis set extrapolation parameter for weak interaction energy calculations using density functional theory
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80. Development of Local Natural Orbital Arbitrary Order Coupled Cluster Methods and Assessment through Connected Quadruples
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81. Accurate prediction of global-density-dependent range-separation parameters based on machine learning
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83. Post-Kohn–Sham Random-Phase Approximation and Correction Terms in the Expectation-Value Coupled-Cluster Formulation
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87. Accurate density functional theory for noncovalent interactions in charged systems
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89. Weak Interactions
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93. Assessing the Applicability of the Geometric Counterpoise Correction in B2PLYP/Double-? Calculations for Thermochemistry, Kinetics, and Noncovalent Interactions*
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95. Insights into Unconventional Intramolecular CH⋅⋅⋅CO Interaction in Os 3 (CO) 9 (μ‐H) 2 (μ 3 ‐η 1 : η 1 : η 2 ‐C 16 H 8 ) Crystal: A QTAIM, NCI, and NBO Exploration
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96. Gas-Phase Phenyl Radical + O2 Reacts via a Submerged Transition State
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98. On the theoretical rationalization of intermolecular interactions: insights from DFT energy partitioning schemes
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