Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken‐Symmetry DFT and new CCSD(T) benchmarks - Xu - 2018 - Journal of Computational Chemistry - Wiley Online Library
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT? | Journal of Chemical Theory and Computation
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane? | The Journal of Physical Chemistry A
Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy | Journal of Chemical Theory and Computation
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data - Pitoňák - 2009 - ChemPhysChem - Wiley Online Library
Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies | Journal of Chemical Theory and Computation
Molecules | Free Full-Text | Toward Exploring Novel Organic Materials: MP4-DFT Properties of 4-Amino-3-Iminoindene
Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks | Journal of Chemical Theory and Computation
CCSD and ph-AFQMC timings for the benchmark systems in Table I... | Download Scientific Diagram
Theoretical Description of Water from Single-Molecule to Condensed Phase: Recent Progress on Potential Energy Surfaces and Molecular Dynamics
Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory | The Journal of Physical Chemistry A
The hierarchy of ab initio and DFT methods for describing an intramolecular non-covalent Si⋯N contact in the silicon compounds using electron diffract ... - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/D0CP05872F
CCSD and ph-AFQMC timings for the benchmark systems in Table I... | Download Scientific Diagram
Walltime for the CCSD(T) calculation of total energy of (H 2 O) 18 as a... | Download Scientific Diagram
MP2, CCSD(T), and Density Functional Theory Study of the 2-Butyl Cation: New Insight into the Methyl- and Hydrogen-Bridged Structures | The Journal of Physical Chemistry A
The calculated binding energies in cm 1 ) at the MP2 , MP3 , MP4 , CCSD... | Download Scientific Diagram
DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO–CCSD(T) Benchmark Calculations | The Journal of Physical Chemistry A
![Molecules | Free Full-Text | Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)](https://pub.mdpi-res.com/molecules/molecules-24-02733/article_deploy/html/images/molecules-24-02733-ag.png?1565614616 "Molecules | Free Full-Text | Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)")
Molecules | Free Full-Text | Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)
Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies | Journal of Chemical Theory and Computation
The calculated binding energies in cm 1 ) at the MP2 , MP3 , MP4 , CCSD... | Download Scientific Diagram
Benchmark of the functionals versus (A) accurate CCSD(T)/CBS results... | Download Scientific Diagram
Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA( CCSD) Methods | Journal of Chemical Theory and Computation
Accurate binding energies of ammonia clusters and benchmarking of hybrid DFT functionals - ScienceDirect
The calculated binding energies in cm 1 ) at the MP2 , MP3 , MP4 , CCSD... | Download Scientific Diagram
Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction? - Mata - 2017 - Angewandte Chemie International Edition - Wiley Online Library
Molecules | Free Full-Text | Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls | The Journal of Physical Chemistry A
MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations | Journal of Chemical Theory and Computation
