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

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

Density-functional exchange-energy approximation with correct asymptotic behavior

Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711

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

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Schäfer, A., Huber, C., & Ahlrichs, R. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467146 · Cited by 9,169

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

Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Scott, A. P., & Radom, L. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp960976r · Cited by 6,729

Accurate description of van der Waals complexes by density functional theory including empirical corrections

Grimme, S. (2004) · Journal of Computational Chemistry · doi:10.1002/jcc.20078 · Cited by 5,221

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

An Evaluation of Harmonic Vibrational Frequency Scale Factors

Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735

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

Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

Grimme, S. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1569242 · Cited by 1,746

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667

Density functional theory for transition metals and transition metal chemistry

Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648

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

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

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

Schwabe, T., & Grimme, S. (2007) · Physical Chemistry Chemical Physics · doi:10.1039/b704725h · Cited by 1,087

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

Zhao, Y., & Truhlar, D. G. (2005) · Journal of Chemical Theory and Computation · doi:10.1021/ct049851d · Cited by 876

Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero‐Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies

Pople, J. A., Scott, A. P., Wong, M. W., & Radom, L. (1993) · Israel Journal of Chemistry · doi:10.1002/ijch.199300041 · Cited by 808

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

Zhao, Y., González-García, N., & Truhlar, D. G. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp045141s · Cited by 792

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

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

Grimme, S., Antony, J., Schwabe, T., & Mück-Lichtenfeld, C. (2007) · Org. Biomol. Chem. · doi:10.1039/b615319b · Cited by 754

Polarization consistent basis sets: Principles

Jensen, F. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1413524 · Cited by 678

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

Zheng, J., Zhao, Y., & Truhlar, D. G. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800568m · Cited by 513

Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion

Görling, A., & Levy, M. (1993) · Physical Review B · doi:10.1103/physrevb.47.13105 · Cited by 437

Polarization consistent basis sets. II. Estimating the Kohn–Sham basis set limit

Jensen, F. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1465405 · Cited by 422

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

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S

Sherrill, C. D., Takatani, T., & Hohenstein, E. G. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9034375 · Cited by 387

Dispersion interactions in density‐functional theory

Johnson, E. R., Mackie, I. D., & DiLabio, G. A. (2009) · Journal of Physical Organic Chemistry · doi:10.1002/poc.1606 · Cited by 368

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

Schwabe, T., & Grimme, S. (2008) · Accounts of Chemical Research · doi:10.1021/ar700208h · Cited by 354

A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods: The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries

Guner, V., Khuong, K. S., Leach, A. G., Lee, P. S., Bartberger, M. D., & Houk, K. N. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp035501w · Cited by 354

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

Zhao, Y., & Truhlar, D. G. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800386d · Cited by 336

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

Biczysko, M., Panek, P., Scalmani, G., Bloino, J., & Barone, V. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100212p · Cited by 329

Polarization consistent basis sets. III. The importance of diffuse functions

Jensen, F. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1515484 · Cited by 328

Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods

Grimme, S. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp050036j · Cited by 293

“Mindless” DFT Benchmarking

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

Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions

Quintal, M. M., Karton, A., Iron, M. A., Boese, A. D., & Martin, J. M. L. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp054449w · Cited by 263

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

Gráfová, L., Pitoňák, M., Řezáč, J., & Hobza, P. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002253 · Cited by 261

How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods

Grimme, S., Steinmetz, M., & Korth, M. (2007) · The Journal of Organic Chemistry · doi:10.1021/jo062446p · Cited by 258

Activation Energies of Pericyclic Reactions: Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions

Ess, D. H., & Houk, K. N. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp052504v · Cited by 245

Polarization consistent basis sets. V. The elements Si–Cl

Jensen, F., & Helgaker, T. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1756866 · Cited by 203

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models

Halkier, A., Koch, H., Jørgensen, P., Christiansen, O., Nielsen, I. M. B., & Helgaker, T. (1997) · Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) · doi:10.1007/s002140050248 · Cited by 198

Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies

Gerenkamp, M., & Grimme, S. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.05.063 · Cited by 197

Is Spin-Component Scaled Second-Order Møller−Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules?

Antony, J., & Grimme, S. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp070589p · Cited by 168

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method

Marchetti, O., & Werner, H.-J. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9059467 · Cited by 158

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

Karton, A., Gruzman, D., & Martin, J. M. L. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp904369h · Cited by 148

Spin-Component Scaling Methods for Weak and Stacking Interactions

Hill, J. G., & Platts, J. A. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct6002737 · Cited by 141

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

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy

Takatani, T., Hohenstein, E. G., & Sherrill, C. D. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2883974 · Cited by 130

Improved third‐order Møller–Plesset perturbation theory

Grimme, S. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10320 · Cited by 127

Performance of spin-component-scaled Møller–Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions

Takatani, T., & Sherrill, C. D. (2007) · Physical Chemistry Chemical Physics · doi:10.1039/b709669k · Cited by 119

Polarization Consistent Basis Sets. 4: The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

Jensen, F. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp068677h · Cited by 116

Theoretical interpretation of Grimme’s spin-component-scaled second order Møller-Plesset theory

Szabados, Á. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2404660 · Cited by 101

Comprehensive Study of the Thermochemistry of First-Row Transition Metal Compounds by Spin Component Scaled MP2 and MP3 Methods

Hyla‐Kryspin, I., & Grimme, S. (2004) · Organometallics · doi:10.1021/om049521b · Cited by 85

Borazine and Benzene Homo- and Heterodimers

Bettinger, H. F., Kar, T., & Sánchez‐García, E. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp808173h · Cited by 51

Monoligand Zn(II) Complexes: Ab Initio Benchmark Calculations and Comparison with Density Functional Theory Methodologies

Rayón, V. M., Valdés, H., Díaz, N., & Suárez, D. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct700229e · Cited by 40

Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods

Sancho-Garcı́a, J. C., & Pérez-Jiménez, Á. J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2951991 · Cited by 39

On the accuracy of spin-component-scaled perturbation theory (SCS-MP2) for the potential energy surface of the ethylene dimer

King, R. A. (2009) · Molecular Physics · doi:10.1080/00268970802641242 · Cited by 38

Density Functional Theory for Electrocatalysis

Liao, X., Lu, R., Xia, L., Liu, Q., Wang, H., Zhao, K., Wang, Z., & Zhao, Y. (2022) · ENERGY & ENVIRONMENTAL MATERIALS · doi:10.1002/eem2.12204 · Cited by 420

Double‐hybrid density functionals

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

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non‐Covalent Interactions

Goerigk, L., Kruse, H., & Grimme, S. (2011) · ChemPhysChem · doi:10.1002/cphc.201100826 · Cited by 323

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

Combining Wave Function Methods with Density Functional Theory for Excited States

Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253