☆ 4.7 Article

ATOMIC-2 Protocol for Thermochemistry

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Dirk Bakowies et al.

Summary: Density functionals are commonly used in ab initio thermochemistry to provide optimized geometries and estimates of anharmonic zero-point energies. Hybrid functionals show good accuracy, with first-generation hybrids performing better, especially with small basis sets. Errors in anharmonic ZPE estimates typically dominate over geometry-related errors.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Accurate Thermochemistry for Main-Group Elements up to Xenon with the Wn-P34 Series of Composite Methods

Bun Chan

Summary: The accurate Wn-P34 quantum chemistry composite methods introduced in this study are applicable to heavy p-block elements up to xenon, showing similar accuracies to Wn but with widened applicability to heavier elements. The G4(MP2)-XK composite method provides adequate treatments for species, while some widely used double-hybrid density functional theory methods show uncharacteristically large deviations. Surprisingly, some pure and hybrid DFT methods such as TPSS and SCANh perform quite well, facilitating the application of computational chemistry for heavy elements.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Super ccCA (s-ccCA): an approach for accurate transition metal thermochemistry

Bradley K. Welch et al.

Summary: Computational chemistry can effectively determine the thermochemical properties of transition metal species, with the use of ab initio composite methods to reduce computational costs. The new Super ccCA (s-ccCA) method shows excellent performance in predicting the dissociation energies of transition metal molecules.

MOLECULAR PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

The MRCC program system: Accurate quantum chemistry from water to proteins

Mihaly Kallay et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Estimating Systematic Error and Uncertainty in Ab Initio Thermochemistry: II. ATOMIC(hc) Enthalpies of Formation for a Large Set of Hydrocarbons

Dirk Bakowies

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Domain-based local pair natural orbital methods within the correlation consistent composite approach

Prajay Patel et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Physical

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Sree Ganesh Balasubramani et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

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?

Emmanouil Semidalas et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Devin A. Matthews et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies

Amir Karton

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

The ORCA quantum chemistry program package

Frank Neese et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core-Valence Correlation, and F12 Alternatives

Emmanouil Semidalas et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

A simple model for scalar relativistic corrections to molecular total atomisation energies

Jan M. L. Martin et al.

MOLECULAR PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency

James H. Thorpe et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon

Bun Chan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

添加到收藏夹

Article Chemistry, Physical

An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families

Bradley K. Welch et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

添加到收藏夹

Article Chemistry, Physical

Estimating Systematic Error and Uncertainty in Ab initio Thermochemistry. I. Atomization Energies of Hydrocarbons in the ATOMIC(hc) Protocol

Dirk Bakowies

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

添加到收藏夹

Article Chemistry, Medicinal

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Benjamin P. Pritchard et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

添加到收藏夹

Article Chemistry, Physical

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

Eugene Paulechka et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Chemistry, Physical

Extrapolation of high-order correlation energies: the WMS model

Yan Zhao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy

Adam Ganyecz et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

W4-17: A Diverse and High-Confidence Dataset of Atomization Energies for Benchmarking High-Level Electronic Structure Methods

Amir Karton et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)

添加到收藏夹

Article Chemistry, Physical

Efficient DLPNO CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data

Eugene Paulechka et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

添加到收藏夹

Article Chemistry, Physical

Ab lnitio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

Stephen J. Klippenstein et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

How to computationally calculate thermochemical properties objectively, accurately, and as economically as possible

Bun Chan

PURE AND APPLIED CHEMISTRY (2017)

添加到收藏夹

Article Chemistry, Physical

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

Nitai Sylvetsky et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols

Bun Chan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

添加到收藏夹

Review Chemistry, Multidisciplinary

A computational chemist's guide to accurate thermochemistry for organic molecules

Amir Karton

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)

添加到收藏夹

Article Chemistry, Physical

W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol-1 Accuracy

Bun Chan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Physical

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

Manoj K. Kesharwani et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

添加到收藏夹

Article Chemistry, Physical

The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

Kirk A. Peterson et al.

MOLECULAR PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables

Branko Ruscic

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)

添加到收藏夹

Article Chemistry, Physical

Simplified Wave Function Models in Thermochemical Protocols Based on Bond Separation Reactions

Dirk Bakowies

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

添加到收藏夹

Article Chemistry, Physical

Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory

Konstantinos D. Vogiatzis et al.

THEORETICAL CHEMISTRY ACCOUNTS (2014)

添加到收藏夹

Article Chemistry, Physical

W3X: A Cost-Effective Post-CCSD(T) Composite Procedure

Bun Chan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Review Chemistry, Multidisciplinary

Determination of enthalpies ('Heats') of formation

Donald W. Rogers et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)

添加到收藏夹

Article Chemistry, Physical

Explicitly correlated Wn theory: W1-F12 and W2-F12

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Physical

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Wanyi Jiang et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

添加到收藏夹

Article Chemistry, Physical

Rediscovering the Wheel. Thermochemical Analysis of Energetics of the Aromatic Diazines

Sergey P. Verevkin et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

添加到收藏夹

Article Chemistry, Physical

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

Kirk A. Peterson et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

添加到收藏夹

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Article Chemistry, Physical

Towards highly accurate ab initio thermochemistry of larger systems: Benzene

Michael E. Harding et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)

Bun Chan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

添加到收藏夹

Review Chemistry, Multidisciplinary

Gn theory

Larry A. Curtiss et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

添加到收藏夹

Article Chemistry, Physical

A diagnostic for determining the quality of single-reference electron correlation methods

Timothy J. Lee et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

添加到收藏夹

Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

Wim Klopper et al.

THEORETICAL CHEMISTRY ACCOUNTS (2010)

添加到收藏夹

Review Chemistry, Physical

Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory

Wim Klopper et al.

CHEMICAL PHYSICS (2009)

添加到收藏夹

Review Chemistry, Physical

Ab initio thermochemistry using optimal-balance models with isodesmic corrections: The ATOMIC protocol

Dirk Bakowies

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

Simplified CCSD(T)-F12 methods: Theory and benchmarks

Gerald Knizia et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Review Chemistry, Physical

Ab Initio Thermochemistry with High-Level Isodesmic Corrections: Validation of the ATOMIC Protocol for a Large Set of Compounds with First-Row Atoms (H, C, N, O, F)

Dirk Bakowies

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

添加到收藏夹

Article Chemistry, Physical

Economical Post-CCSD(T) Computational Thermochemistry Protocol and Applications to Some Aromatic Compounds

Amir Karton et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

添加到收藏夹

Review Chemistry, Physical

Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n=2-8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria

Amir Karton et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

添加到收藏夹

Article Chemistry, Physical

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case

Mihaly Kallay et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

High-accuracy extrapolated ab initio thermochemistry.: III.: Additional improvements and overview

Michael E. Harding et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Extrapolation of electron correlation energies to finite and complete basis set targets

Dirk Bakowies

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Medicinal

Basis set exchange: A community database for computational sciences

Karen L. Schuchardt et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

添加到收藏夹

Article Chemistry, Physical

Gaussian-4 theory

Larry A. Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory

Juergen Gauss et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

High-accuracy extrapolated ab initio thermochemistry.: II.: Minor improvements to the protocol and a vital simplification

Yannick J. Bomble et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atornization schemes

Gyula Tasi et al.

CHEMPHYSCHEM (2006)

添加到收藏夹

Review Chemistry, Multidisciplinary

Handbook of basic atomic spectroscopic data

JE Sansonetti et al.

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2005)

添加到收藏夹

Article Chemistry, Physical

Approximate treatment of higher excitations in coupled-cluster theory -: art. no. 214105

M Kállay et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Coupled-cluster methods including noniterative corrections for quadruple excitations -: art. no. 054101

YJ Bomble et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-zeta basis sets for H to Ar and QZVPP basis sets for Li to Kr

C Hattig

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

W3 theory:: Robust computational thermochemistry in the kJ/mol accuracy range

AD Boese et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Chemistry, Physical

HEAT:: High accuracy extrapolated ab initio thermochemistry

A Tajti et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Instruments & Instrumentation

Uncertainty associated with virtual measurements from computational quantum chemistry models

KK Irikura et al.

METROLOGIA (2004)

添加到收藏夹

Review Chemistry, Physical

Introduction to active thermochemical tables: Several key enthalpies of formation revisited

B Ruscic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

添加到收藏夹

Article Chemistry, Physical

The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation

EF Valeev et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Chemistry, Physical

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

Higher excitations in coupled-cluster theory

M Kállay et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

Article Chemistry, Physical

Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets

WA de Jong et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

Correction Chemistry, Physical

Coupled cluster theory for high spin, open shell reference wave functions (vol 99, pg 5219, 1993)

PJ Knowles et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.