Cargando…

A Minimum Quantum Chemistry CCSD(T)/CBS Data Set of Dimeric Interaction Energies for Small Organic Functional Groups: Heterodimers

[Image: see text] We extend our previous quantum chemistry calculations of interaction energies for 31 homodimers of small organic functional groups (the SOFG-31 data set) by including 239 heterodimers with monomers selected within the SOFG-31 data set, thus resulting in the SOFG-31+239 data set. Th...

Descripción completa

Detalles Bibliográficos
Autores principales:	Huang, Hsing-Hsiang, Wang, Yi-Siang, Chao, Sheng D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9201891/ https://www.ncbi.nlm.nih.gov/pubmed/35722020 http://dx.doi.org/10.1021/acsomega.2c01888

Ejemplares similares

Generation of an accurate CCSD(T)/CBS data set and assessment of DFT methods for the binding strengths of group I metal–nucleic acid complexes
por: Boychuk, Briana T. A., et al.
Publicado: (2023)

A Systematic Exploration of B–F Bond Dissociation Enthalpies of Fluoroborane-Type Molecules at the CCSD(T)/CBS Level
por: O’Reilly, Robert J., et al.
Publicado: (2023)

Basis Set Limit of CCSD(T) Energies: Explicit Correlation Versus Density-Based Basis-Set Correction
por: Mester, Dávid, et al.
Publicado: (2023)

Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach
por: Kállay, Mihály, et al.
Publicado: (2022)

Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications
por: Gyevi-Nagy, László, et al.
Publicado: (2021)

The Minimum Biological Energy Quantum
por: Müller, Volker, et al.
Publicado: (2017)

Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase Trans and Gauche Ethanol Conformers
por: Nandi, Apurba, et al.
Publicado: (2022)

Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of trans- and gauche-Ethanol Using a CCSD(T) Potential Energy Surface
por: Conte, Riccardo, et al.
Publicado: (2022)

Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD
por: Jacquemin, Denis, et al.
Publicado: (2017)

The Chromium Dimer: Closing a Chapter of Quantum Chemistry
por: Larsson, Henrik R., et al.
Publicado: (2022)

Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
por: Caldararu, Octav, et al.
Publicado: (2016)

Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations
por: Folkestad, Sarai Dery, et al.
Publicado: (2020)

Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces
por: Kirschner, Karl N., et al.
Publicado: (2018)

Mechanistic Analysis of Alkyne Haloboration: A DFT, MP2, and DLPNO-CCSD(T) Study
por: Stošek, Jakub, et al.
Publicado: (2023)

Conformational preferences of cationic β-peptide in water studied by CCSD(T), MP2, and DFT methods
por: Kang, Young Kee, et al.
Publicado: (2020)

Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems
por: Folkestad, Sarai Dery, et al.
Publicado: (2021)

Draft genome sequences of strains CBS6241 and CBS6242 of the basidiomycetous yeast Filobasidium floriforme
por: Guerreiro, Marco Alexandre, et al.
Publicado: (2021)

Designed Artificial Protein Heterodimers With Coupled Functions Constructed Using Bio-Orthogonal Chemistry
por: Johnson, Rachel L., et al.
Publicado: (2021)

Adsorption of Industrial Gases (CH(4), CO(2), and CO) on Olympicene: A DFT and CCSD(T) Investigation
por: Sohail, Uroosa, et al.
Publicado: (2022)

Equilibrium Thermodynamics of the Dimers and Trimers of H(2) and D(2) and Their Heterodimer (H(2))(D(2))
por: Halpern, Arthur M.
Publicado: (2022)

Synthesis and Characterization of Heterodimers and Fluorescent Nisin Species by Incorporation of Methionine Analogues and Subsequent Click Chemistry
por: Deng, Jingjing, et al.
Publicado: (2020)

Comparison of Scheffersomyces stipitis strains CBS 5773 and CBS 6054 with regard to their xylose metabolism: implications for xylose fermentation
por: Krahulec, Stefan, et al.
Publicado: (2012)

Draft Genome Sequence of Lactarius deliciosus Strain CBS 582.63 from the CBS-KNAW Culture Collection
por: Goh, Jia Ean, et al.
Publicado: (2020)

Quantum mechanics: the theoretical minimum
por: Susskind, Leonard, et al.
Publicado: (2014)

Cystathionine β-synthase deficiency: different changes in proteomes of thrombosis-resistant Cbs(−/−) mice and thrombosis-prone CBS(−/−) humans
por: Sikora, Marta, et al.
Publicado: (2020)

Equimolar heterodimers in microtubules
Publicado: (1982)

Heterodimers reign in the embryo
por: Tajer, Benjamin, et al.
Publicado: (2017)

Quantum chemical benchmark databases of gold-standard dimer interaction energies
por: Donchev, Alexander G., et al.
Publicado: (2021)

Tuning between Quenching and Energy Transfer in DNA-Templated Heterodimer Aggregates
por: Chowdhury, Azhad U., et al.
Publicado: (2022)

Ideas of quantum chemistry: from quantum physics to chemistry
por: Piela, Lucjan
Publicado: (2020)

CCSD(T) Rotational Constants for Highly Challenging C(5)H(2) Isomers—A Comparison between Theory and Experiment
por: Thimmakondu, Venkatesan S., et al.
Publicado: (2023)

Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications
por: Szabó, P. Bernát, et al.
Publicado: (2023)

Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry
por: Samsonova, Irina, et al.
Publicado: (2023)

Cytosolic BNIP3 Dimer Interacts with Mitochondrial BAX Forming Heterodimers in the Mitochondrial Outer Membrane under Basal Conditions
por: Hendgen-Cotta, Ulrike B., et al.
Publicado: (2017)

Opioid Addiction and Opioid Receptor Dimerization: Structural Modeling of the OPRD1 and OPRM1 Heterodimer and Its Signaling Pathways
por: Wu, Bohua, et al.
Publicado: (2021)

Quantum chemistry /
por: McQuarrie, Donald A. (Donald Allan)
Publicado: (1983)

Quantum chemistry
por: Lowe, John P.
Publicado: (1993)

Quantum chemistry
por: Eyring, Henry, et al.
Publicado: (1944)

Quantum chemistry /
por: Levine, Ira N., 1937-
Publicado: (2014)

Quantum chemistry /
por: McQuarrie, Donald A. (Donald Allan)
Publicado: (2008)

Cannot write session to /tmp/vufind_sessions/sess_vt4ni71p2icpt9781jjfan8vsc