Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

Generalized Gradient Approximation Made Simple

Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824

Density-functional thermochemistry. III. The role of exact exchange

Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874

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

Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 31,038

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Weigend, F., & Ahlrichs, R. (2005) · Physical Chemistry Chemical Physics · doi:10.1039/b508541a · Cited by 30,598

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302

Effect of the damping function in dispersion corrected density functional theory

Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Stephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100096a001 · Cited by 23,248

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

Perdew, J. P. (1986) · Physical Review B · doi:10.1103/physrevb.33.8822 · Cited by 18,777

The ORCA program system

Neese, F. (2012) · WIREs Computational Molecular Science · doi:10.1002/wcms.81 · Cited by 13,466

Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

Miehlich, B., Savin, A., Stoll, H., & Preuss, H. (1989) · Chemical Physics Letters · doi:10.1016/0009-2614(89)87234-3 · Cited by 7,295

Density Functionals with Broad Applicability in Chemistry

Zhao, Y., & Truhlar, D. G. (2008) · Accounts of Chemical Research · doi:10.1021/ar700111a · Cited by 7,133

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

Tao, J., Perdew, J. P., Staroverov, V. N., & Scuseria, G. E. (2003) · Physical Review Letters · doi:10.1103/physrevlett.91.146401 · Cited by 7,093

Software update: the ORCA program system, version 4.0

Neese, F. (2018) · WIREs Computational Molecular Science · doi:10.1002/wcms.1327 · Cited by 5,556

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Sun, J., Ruzsinszky, A., & Perdew, J. P. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.036402 · Cited by 3,596

Charge equilibration for molecular dynamics simulations

Rappe, A. K., & Goddard, W. A. (1991) · The Journal of Physical Chemistry · doi:10.1021/j100161a070 · Cited by 3,465

Semiempirical hybrid density functional with perturbative second-order correlation

Grimme, S. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2148954 · Cited by 3,385

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

Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., et al. (2015) · Molecular Physics · doi:10.1080/00268976.2014.952696 · Cited by 3,000

Comment on “Generalized Gradient Approximation Made Simple”

Zhang, Y., & Yang, W. (1998) · Physical Review Letters · doi:10.1103/physrevlett.80.890 · Cited by 2,934

Snakemake—a scalable bioinformatics workflow engine

Köster, J., & Rahmann, S. (2012) · Bioinformatics · doi:10.1093/bioinformatics/bts480 · Cited by 2,780

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

Montgomery, J. A., Frisch, M. J., Ochterski, J. W., & Petersson, G. A. (1999) · The Journal of Chemical Physics · doi:10.1063/1.477924 · Cited by 2,725

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307

Gaussian-4 theory

Curtiss, L. A., Redfern, P. C., & Raghavachari, K. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2436888 · Cited by 2,115

Property-optimized Gaussian basis sets for molecular response calculations

Rappoport, D., & Furche, F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3484283 · Cited by 2,037

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

Goerigk, L., & Grimme, S. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp02984j · Cited by 2,004

Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals

Becke, A. D. (1997) · The Journal of Chemical Physics · doi:10.1063/1.475007 · Cited by 1,943

A generally applicable atomic-charge dependent London dispersion correction

Caldeweyher, E., Ehlert, S., Hansen, A., Neugebauer, H., Spicher, S., Bannwarth, C., & Grimme, S. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5090222 · Cited by 1,934

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

Goerigk, L., Hansen, A., Bauer, C., Ehrlich, S., Najibi, A., & Grimme, S. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp04913g · Cited by 1,894

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

Jurečka, P., Šponer, J., Černý, J., & Hobza, P. (2006) · Phys. Chem. Chem. Phys. · doi:10.1039/b600027d · Cited by 1,852

Robust Statistics

Huber, P. J., & Ronchetti, E. M. (2009) · Wiley Series in Probability and Statistics · doi:10.1002/9780470434697 · Cited by 1,718

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

Zhao, Y., & Truhlar, D. G. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp050536c · Cited by 1,708

Development of density functionals for thermochemical kinetics

Boese, A. D., & Martin, J. M. L. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1774975 · Cited by 1,517

Development and assessment of new exchange-correlation functionals

Hamprecht, F. A., Cohen, A. J., Tozer, D. J., & Handy, N. C. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477267 · Cited by 1,466

Jacob’s ladder of density functional approximations for the exchange-correlation energy

Perdew, J. P. (2001) · AIP Conference Proceedings · doi:10.1063/1.1390175 · Cited by 1,463

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

Goerigk, L., & Grimme, S. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct100466k · Cited by 1,365

Nonlocal van der Waals density functional: The simpler the better

Vydrov, O. A., & Van Voorhis, T. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3521275 · Cited by 1,312

ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

Mardirossian, N., & Head-Gordon, M. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4952647 · Cited by 1,283

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Yu, H. S., He, X., Li, S. L., & Truhlar, D. G. (2016) · Chemical Science · doi:10.1039/c6sc00705h · Cited by 1,278

Orbital-dependent density functionals: Theory and applications

Kümmel, S., & Kronik, L. (2008) · Reviews of Modern Physics · doi:10.1103/revmodphys.80.3 · Cited by 1,223

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

Řezáč, J., Riley, K. E., & Hobza, P. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct2002946 · Cited by 1,019

Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory

Martin, J. M. L., & de Oliveira, G. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479454 · Cited by 1,015

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00099 · Cited by 911

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

Karton, A., Tarnopolsky, A., Lamère, J.-F., Schatz, G. C., & Martin, J. M. L. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp801805p · Cited by 780

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

Peverati, R., & Truhlar, D. G. (2014) · Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences · doi:10.1098/rsta.2012.0476 · Cited by 734

A new parametrization of exchange–correlation generalized gradient approximation functionals

Boese, A. D., & Handy, N. C. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1347371 · Cited by 707

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

Kesharwani, M. K., Brauer, B., & Martin, J. M. L. (2015) · The Journal of Physical Chemistry A · doi:10.1021/jp508422u · Cited by 653

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Constantin, L. A., & Sun, J. (2009) · Physical Review Letters · doi:10.1103/physrevlett.103.026403 · Cited by 646

A Density Functional with Spherical Atom Dispersion Terms

Austin, A., Petersson, G. A., Frisch, M. J., Dobek, F. J., Scalmani, G., & Throssell, K. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300778e · Cited by 639

Exact Kohn-Sham scheme based on perturbation theory

Görling, A., & Levy, M. (1994) · Physical Review A · doi:10.1103/physreva.50.196 · Cited by 566

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

Kozuch, S., & Martin, J. M. L. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22592h · Cited by 565

Halogen Bonds: Benchmarks and Theoretical Analysis

Kozuch, S., & Martin, J. M. L. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct301064t · Cited by 553

A standard grid for density functional calculations

Gill, P. M. W., Johnson, B. G., & Pople, J. A. (1993) · Chemical Physics Letters · doi:10.1016/0009-2614(93)80125-9 · Cited by 477

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

Karton, A., Daon, S., & Martin, J. M. L. (2011) · Chemical Physics Letters · doi:10.1016/j.cplett.2011.05.007 · Cited by 449

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

Mardirossian, N., & Head-Gordon, M. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4907719 · Cited by 435

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

Goerigk, L., & Grimme, S. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct900489g · Cited by 425

Long-range corrected double-hybrid density functionals

Chai, J.-D., & Head-Gordon, M. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3244209 · Cited by 419

Spin‐component‐scaled double hybrids: An extensive search for the best fifth‐rung functionals blending DFT and perturbation theory

Kozuch, S., & Martin, J. M. L. (2013) · Journal of Computational Chemistry · doi:10.1002/jcc.23391 · Cited by 418

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

Kozuch, S., Gruzman, D., & Martin, J. M. L. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp1070852 · Cited by 398

Double‐hybrid density functionals

Goerigk, L., & Grimme, S. (2014) · WIREs Computational Molecular Science · doi:10.1002/wcms.1193 · Cited by 396

Quadrature schemes for integrals of density functional theory

Murray, C. W., Handy, N. C., & Laming, G. J. (1993) · Molecular Physics · doi:10.1080/00268979300100651 · Cited by 359

Elimination of energy denominators in Møller—Plesset perturbation theory by a Laplace transform approach

Almlöf, J. (1991) · Chemical Physics Letters · doi:10.1016/0009-2614(91)80078-c · Cited by 354

Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics

Zhao, Y., Lynch, B. J., & Truhlar, D. G. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp049253v · Cited by 327

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

Řezáč, J., Riley, K. E., & Hobza, P. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300647k · Cited by 325

Small Representative Benchmarks for Thermochemical Calculations

Lynch, B. J., & Truhlar, D. G. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp035287b · Cited by 324

The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches

Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320

The correlation consistent composite approach (cc CA): An alternative to the Gaussian-n methods

DeYonker, N. J., Cundari, T. R., & Wilson, A. K. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2173988 · Cited by 313

Laplace transform techniques in Mo/ller–Plesset perturbation theory

Häser, M., & Almlöf, J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462485 · Cited by 303

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

Ghasemi, S. A., Hofstetter, A., Saha, S., & Goedecker, S. (2015) · Physical Review B · doi:10.1103/physrevb.92.045131 · Cited by 293

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions

Dohm, S., Hansen, A., Steinmetz, M., Grimme, S., & Checinski, M. P. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b01183 · Cited by 286

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

Hujo, W., & Grimme, S. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200644w · Cited by 274

Explicitly correlated W n theory: W1-F12 and W2-F12

Karton, A., & Martin, J. M. L. (2012) · The Journal of Chemical Physics · doi:10.1063/1.3697678 · Cited by 273

“Mindless” DFT Benchmarking

Korth, M., & Grimme, S. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800511q · Cited by 265

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

Řezáč, J., Riley, K. E., & Hobza, P. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200523a · Cited by 246

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

Brauer, B., Kesharwani, M. K., Kozuch, S., & Martin, J. M. L. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp00688d · Cited by 238

Double-hybrid density-functional theory made rigorous

Sharkas, K., Toulouse, J., & Savin, A. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3544215 · Cited by 209

Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies

Hobza, P. (2012) · Accounts of Chemical Research · doi:10.1021/ar200255p · Cited by 207

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ω B97M(2) double hybrid density functional

Mardirossian, N., & Head-Gordon, M. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5025226 · Cited by 207

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

Karton, A., Sylvetsky, N., & Martin, J. M. L. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24854 · Cited by 191

Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database

Iron, M. A., & Janes, T. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b01546 · Cited by 180

Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction

Brandenburg, J. G., Bates, J. E., Sun, J., & Perdew, J. P. (2016) · Physical Review B · doi:10.1103/physrevb.94.115144 · Cited by 179

M�ller-Plesset (MP2) perturbation theory for large molecules

H�ser, M. (1993) · Theoretica Chimica Acta · doi:10.1007/bf01113535 · Cited by 178

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

Hui, K., & Chai, J.-D. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4940734 · Cited by 172

A Comprehensive Overview of the DFT-D3 London-Dispersion Correction

Goerigk, L. (2017) · Elsevier eBooks · doi:10.1016/b978-0-12-809835-6.00007-4 · Cited by 170

A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User*

Goerigk, L., & Mehta, N. (2019) · Australian Journal of Chemistry · doi:10.1071/ch19023 · Cited by 156

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

Mehta, N., Casanova‐Páez, M., & Goerigk, L. (2018) · Physical Chemistry Chemical Physics · doi:10.1039/c8cp03852j · Cited by 152

Standard grids for high‐precision integration of modern density functionals: SG‐2 and SG‐3

Dasgupta, S., & Herbert, J. M. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24761 · Cited by 151

Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation

Benighaus, T., DiStasio, R. A., Lochan, R. C., Chai, J., & Head‐Gordon, M. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp710439w · Cited by 140

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

Brémond, É. A. G., Ciofini, I., Sancho-Garcı́a, J. C., & Adamo, C. (2016) · Accounts of Chemical Research · doi:10.1021/acs.accounts.6b00232 · Cited by 137

Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

Yu, H. S., Zhang, W., Verma, P., He, X. D., & Truhlar, D. G. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp01425e · Cited by 130

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Sancho-García, J. C., & Adamo, C. (2013) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp50907a · Cited by 123

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

Kesharwani, M. K., Karton, A., & Martin, J. M. L. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b01066 · Cited by 120

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Fogueri, U. R., Kozuch, S., Karton, A., & Martin, J. M. L. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp312644t · Cited by 114

Communication: Rationale for a new class of double-hybrid approximations in density-functional theory

Toulouse, J., Sharkas, K., Brémond, É. A. G., & Adamo, C. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3640019 · Cited by 113

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets

Manna, D., Kesharwani, M. K., Sylvetsky, N., & Martin, J. M. L. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.6b01046 · Cited by 106

The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison

Verstraelen, T., Speybroeck, V. V., & Waroquier, M. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3187034 · Cited by 97

Empirical density functionals

Adamson, R. D., Gill, P. M. W., & Pople, J. A. (1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(97)01282-7 · Cited by 97

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

Dral, P. O., Wu, X. M., Spörkel, L., Koslowski, A., & Thiel, W. (2016) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b01047 · Cited by 96

A general intermolecular force field based on tight-binding quantum chemical calculations

Grimme, S., Bannwarth, C., Caldeweyher, E., Pisarek, J., & Hansen, A. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4991798 · Cited by 96

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

Karton, A., Schreiner, P. R., & Martin, J. M. L. (2015) · Journal of Computational Chemistry · doi:10.1002/jcc.23963 · Cited by 88

Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory

Graham, D. C., Menon, A. S., Goerigk, L., Grimme, S., & Radom, L. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9042864 · Cited by 83

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity

Song, C., & Martı́nez, T. J. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4948438 · Cited by 82

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level ab Initio Procedures

Sullivan, M. B., Iron, M. A., Redfern, P. C., Martin, J. M. L., Curtiss, L. A., & Radom, L. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp034851f · Cited by 79

What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach

Manna, D., & Martin, J. M. L. (2015) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.5b10266 · Cited by 72

What Can We Learn about Dispersion from the Conformer Surface of n -Pentane?

Martin, J. M. L. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp401429u · Cited by 71

Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds

Kozuch, S., Bachrach, S. M., & Martin, J. M. L. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp410723v · Cited by 65

The XYG3 type of doubly hybrid density functionals

Su, N. Q., & Xu, X. (2016) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1274 · Cited by 64

Construction and Application of a New Dual-Hybrid Random Phase Approximation

Mezei, P. D., Csonka, G. I., Ruzsinszky, A., & Kállay, M. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00420 · Cited by 63

ACCDB: A collection of chemistry databases for broad computational purposes

Morgante, P., & Peverati, R. (2018) · Journal of Computational Chemistry · doi:10.1002/jcc.25761 · Cited by 62

Correction to “Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database”

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‘Diet GMTKN55’ offers accelerated benchmarking through a representative subset approach

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