How Accurate Are DFT Treatments of Organic Energies?

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

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

Ab initio molecular orbital theory

Hehre, W. J. (1976) · Accounts of Chemical Research · doi:10.1021/ar50107a003 · Cited by 7,930

Nist chemistry webbook, nist standard reference database number 69

Linstorm, P. (1998) · Medical Entomology and Zoology · Cited by 4,606

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Zhao, Y., Schultz, N. E., & Truhlar, D. G. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct0502763 · Cited by 3,743

Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models

Adamo, C., & Barone, V. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475428 · Cited by 3,436

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

Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing

Becke, A. D. (1996) · The Journal of Chemical Physics · doi:10.1063/1.470829 · Cited by 2,769

Electronic Structure of Solids

Cox, P. A. (1992) · Solid State Chemistry · doi:10.1093/oso/9780198551669.003.0001 · Cited by 2,472

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

Curtiss, L. A., Raghavachari, K., Redfern, P. C., & Pople, J. A. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473182 · Cited by 2,130

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

Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

Zhao, Y., & Truhlar, D. G. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp048147q · Cited by 1,548

Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation

Hehre, W. J., Ditchfield, R., Radom, L., & Pople, J. A. (1970) · Journal of the American Chemical Society · doi:10.1021/ja00719a006 · Cited by 916

Assessment of Gaussian-3 and density functional theories for a larger experimental test set

Curtiss, L. A., Raghavachari, K., Redfern, P. C., & Pople, J. A. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481336 · Cited by 725

Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals

Wodrich, M. D., Corminboeuf, C., & Schleyer, P. V. R. (2006) · Organic Letters · doi:10.1021/ol061016i · Cited by 420

Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbons

Radom, L., Lathan, W. A., Hehre, W. J., & Pople, J. A. (1971) · Journal of the American Chemical Society · doi:10.1021/ja00750a005 · Cited by 415

Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory

Grimme, S. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200600448 · Cited by 379

Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties

Riley, K. E., Op't Holt, B. T., & Merz, K. M. (2007) · Journal of Chemical Theory and Computation · doi:10.1021/ct600185a · Cited by 348

Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactions

Pople, J. A., Radom, L., & Hehre, W. J. (1971) · Journal of the American Chemical Society · doi:10.1021/ja00731a001 · Cited by 318

Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences

Schreiner, P. R., Fokin, A. A., Pascal, & de Meijere, A. (2006) · Organic Letters · doi:10.1021/ol0610486 · Cited by 307

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

Trends in R−X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): A Surprising Shortcoming of Density Functional Theory

Izgorodina, E. I., Coote, M. L., & Radom, L. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp052021r · Cited by 230

A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry

Zhao, Y., & Truhlar, D. G. (2006) · Organic Letters · doi:10.1021/ol062318n · Cited by 207

Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases

Zhao, Y., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp0630626 · Cited by 197

Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?

Woodcock, H. L., Schaefer, H. F., & Schreiner, P. R. (2002) · The Journal of Physical Chemistry A · doi:10.1021/jp0212895 · Cited by 182

Assessment of Experimental Bond Dissociation Energies Using Composite ab Initio Methods and Evaluation of the Performances of Density Functional Methods in the Calculation of Bond Dissociation Energies

Feng, Y., Liu, L., Wang, J.-T., Huang, H., & Guo, Q.-X. (2003) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci034033k · Cited by 173

Quantum chemistry structures and properties of 134 kilo molecules

Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2014) · Scientific Data · doi:10.1038/sdata.2014.22 · Cited by 1,966

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

Tirado-Rives, J., & Jorgensen, W. L. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct700248k · Cited by 1,742

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

Zhao, Y., & Truhlar, D. G. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct800246v · Cited by 1,200

Progress and Challenges in the Calculation of Electronic Excited States

González, L., Escudero, D., & Serrano‐Andrés, L. (2012) · ChemPhysChem · doi:10.1002/cphc.201100200 · Cited by 429

Localized high concentration electrolyte behavior near a lithium–metal anode surface

Zheng, Y., Soto, F. A., Ponce, V., Seminario, J. M., Cao, X., Zhang, J.-G., & Balbuena, P. B. (2019) · Journal of Materials Chemistry A · doi:10.1039/c9ta08935g · Cited by 123