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8 results in Keywords: CCSD(T)

Multi and Single-Reference Methods for the Analysis of Multi-State Peroxidation of Enolates

Pablo Ortega, Sara Gil-Guerrero, Anzhela Veselinova, Alexandre Zanchet, Lola González-Sánchez, Pablo G. Jambrina, Cristina Sanz-Sanz

Version 1 posted 26 March 2021

229

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Theoretical and Computational Chemistry

Working Paper

Formation Mechanism of a Nonterrestrial C6H Radical: An Ab Initio/RRKM Study on the Reaction of Tetracarbon with Acetylene

Tong Zhu, Chih-Hao Chin, John ZH Zhang

Version 1 posted 04 February 2019

783

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Physical Chemistry

Working Paper

On the Nature of Alkali Ion−Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II.

Colin K. Egan, Brandon B. Bizzarro, Marc Riera, Paesani Lab

Version 1 posted 27 January 2020

552

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Theoretical and Computational Chemistry

Working Paper

PairNet: Predicting Correlation Energies with Correlated Features

Zhihao Deng, Chang Liu, Haigang Lin, Yingsheng Zhang

Version 1 posted 03 April 2023

218

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Theoretical and Computational Chemistry

Working Paper

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith

Version 1 posted 23 November 2021

223

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Theoretical and Computational Chemistry

Working Paper

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith

Version 1 posted 23 November 2021

270

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Theoretical and Computational Chemistry

Working Paper

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Oscar Ventura, Martina Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc E. Segovia, Kenneth Irving

Version 2 posted 01 February 2021

621

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Citations

Theoretical and Computational Chemistry

Working Paper

Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

Gabriela Drabik, Mariusz Radoń

Version 1 posted 24 January 2024

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8 results in CCSD(T) in Keywords: CCSD(T)

Multi and Single-Reference Methods for the Analysis of Multi-State Peroxidation of Enolates

Formation Mechanism of a Nonterrestrial C6H Radical: An Ab Initio/RRKM Study on the Reaction of Tetracarbon with Acetylene

On the Nature of Alkali Ion−Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II.

PairNet: Predicting Correlation Energies with Correlated Features

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Approaching the Complete Basis Set Limit for Transition Metal Spin–State Energetics

8 results in Keywords: CCSD(T)