W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods

Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets

(2017) Johannes T. Margraf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2017) Bun Chan   PURE AND APPLIED CHEMISTRY

Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties

(2016) Li-Juan Yu et al.   CHEMICAL PHYSICS

Heat of formation for C 60 by means of the G4(MP2) thermochemical protocol through reactions in which C 60 is broken down into corannulene and sumanene

(2016) Wenchao Wan et al.   CHEMICAL PHYSICS LETTERS

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

(2016) Peter R. Spackman et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Nitai Sylvetsky et al.   JOURNAL OF CHEMICAL PHYSICS

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

(2016) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder

(2016) Amir Karton   JOURNAL OF COMPUTATIONAL CHEMISTRY

Restricted-Open-Shell G4(MP2)-Type Procedures

(2016) Bun Chan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2016) Amir Karton   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2015) Bun Chan et al.   Journal of Chemical Theory and Computation

Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures

(2015) Amir Karton et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

(2015) Amir Karton et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Successful Merger of Theoretical Thermochemistry with Fragment-Based Methods in Quantum Chemistry

(2014) Raghunath O. Ramabhadran et al.   ACCOUNTS OF CHEMICAL RESEARCH

Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes

(2014) Li-Juan Yu et al.   CHEMICAL PHYSICS

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

(2014) Manoj K. Kesharwani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

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

(2014) Kirk A. Peterson et al.   MOLECULAR PHYSICS

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories

(2014) Amir Karton et al.   THEORETICAL CHEMISTRY ACCOUNTS

Double-hybrid density functionals

(2014) Lars Goerigk et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

An efficient linear-scaling CCSD(T) method based on local natural orbitals

(2013) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly Correlated Methods within the ccCA Methodology

(2013) Andrew Mahler et al.   Journal of Chemical Theory and Computation

Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical Procedures

(2013) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2012) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

W1X-1 and W1X-2: W1-Quality Accuracy with an Order of Magnitude Reduction in Computational Cost

(2012) Bun Chan et al.   Journal of Chemical Theory and Computation

Connectivity-Based Hierarchy for Theoretical Thermochemistry: Assessment Using Wave Function-Based Methods

(2012) Raghunath O. Ramabhadran et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme

(2012) Matthew D. Wodrich et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

(2012) Amir Karton et al.   MOLECULAR PHYSICS

A simple DFT-based diagnostic for nondynamical correlation

(2012) Uma R. Fogueri et al.   THEORETICAL CHEMISTRY ACCOUNTS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

NH and NCl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data

(2011) Robert J. O'reilly et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy

(2011) Raghunath O. Ramabhadran et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Homodesmotic reactions for thermochemistry

(2011) Steven E. Wheeler   Wiley Interdisciplinary Reviews-Computational Molecular Science

Gn theory

(2011) Larry A. Curtiss et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

(2010) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Bun Chan et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Explicitly correlated coupled cluster methods with pair-specific geminals

(2010) Hans-Joachim Werner et al.   MOLECULAR PHYSICS

n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects

(2010) Stefan Grimme   ORGANIC LETTERS

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Post-CCSD(T) ab Initio Thermochemistry of Halogen Oxides and Related Hydrides XOX, XOOX, HOX, XOn, and HXOn(X = F, Cl), and Evaluation of DFT Methods for These Systems†

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Hierarchy of Homodesmotic Reactions for Thermochemistry

(2009) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)

(2009) Nathan J. DeYonker et al.   MOLECULAR PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS

Accurate thermochemistry from quantum chemical calculations?

(2008) Walter M. F. Fabian   MONATSHEFTE FUR CHEMIE

Double-Hybrid Functionals for Thermochemical Kinetics

(2007) Alex Tarnopolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A