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
Computational Study on the Photolysis of BrHgONO and the Reactions of BrHgO• with CH4, C2H6, NO, and NO2: Implications for Formation of Hg(II) Compounds in the Atmosphere | The Journal of Physical
Conformational equilibrium in glycine: Focal-point analysis and ab initio limit - ScienceDirect
A review of quantum chemical methods for treating energetic molecules - ScienceDirect
Molecules | Free Full-Text | Toward Exploring Novel Organic Materials: MP4-DFT Properties of 4-Amino-3-Iminoindene
The calculated binding energies in cm 1 ) at the MP2 , MP3 , MP4 , CCSD... | Download Scientific Diagram
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
The calculated binding energies in cm 1 ) at the MP2 , MP3 , MP4 , CCSD... | Download Scientific Diagram
ALDA and VK static axial polarizability of hydrogen chains compared... | Download Scientific Diagram
CCSD and ph-AFQMC timings for the benchmark systems in Table I... | Download Scientific Diagram
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
CCSD and ph-AFQMC timings for the benchmark systems in Table I... | Download Scientific Diagram
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
CCSD and ph-AFQMC timings for the benchmark systems in Table I... | Download Scientific Diagram
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
Benchmark of the functionals versus (A) accurate CCSD(T)/CBS results... | Download Scientific Diagram
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
Accurate binding energies of ammonia clusters and benchmarking of hybrid DFT functionals - ScienceDirect
Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory | 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)
Plot of (a) MP2 and MP4 relative energy and (b) GIAO-... | Download Scientific Diagram
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
