Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database | Journal of Chemical Theory and Computation
Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction? - Mata - 2017 - Angewandte Chemie International Edition - Wiley Online Library
Torsional potential of nitrosoformaldehyde at the extrapolated HF,... | 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
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
Walltime for the CCSD(T) calculation of total energy of (H 2 O) 18 as a... | Download Scientific Diagram
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
Conformational equilibrium in glycine: Focal-point analysis and ab initio limit - ScienceDirect
A review of quantum chemical methods for treating energetic molecules - ScienceDirect
ALDA and VK static axial polarizability of hydrogen chains compared... | Download Scientific Diagram
Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies | Journal of Chemical Theory and Computation
CCSD and ph-AFQMC timings for the benchmark systems in Table I... | Download Scientific Diagram
The calculated binding energies in cm 1 ) at the MP2 , MP3 , MP4 , CCSD... | Download Scientific Diagram
Accurate binding energies of ammonia clusters and benchmarking of hybrid DFT functionals - ScienceDirect
Theoretical Description of Water from Single-Molecule to Condensed Phase: Recent Progress on Potential Energy Surfaces and Molecular Dynamics
The calculated binding energies in cm 1 ) at the MP2 , MP3 , MP4 , CCSD... | Download Scientific Diagram
Molecules | Free Full-Text | Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface
CCSD and ph-AFQMC timings for the benchmark systems in Table I... | Download Scientific Diagram
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
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane? | 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)")