Reference health
Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals
81/81 checkable references clean · checked 2026-07-23
Every reference with a DOI in the deposited reference list resolved to a known work in Crossref or DataCite at the dated check, and none carried a retraction, withdrawal, or removal notice.
7 without a DOI — not checked. A reference deposited without a DOI is never matched by title or guessed at; it stays outside the checked set, and this line discloses that.
The 81 checked references that resolve
resolves10.1103/PhysRev.140.A1133
Self-Consistent Equations Including Exchange and Correlation Effects
resolves10.1088/0022-3719/5/13/012
A local exchange-correlation potential for the spin polarized case. i
resolves10.1039/b907148b
Density functional theory for transition metals and transition metal chemistry
resolves10.1021/jp035501w
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
resolves10.1021/jp052504v
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
resolves10.1039/b316260e
Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/
resolves10.1021/jp045141s
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
resolves10.1007/s00214-007-0310-x
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
resolves10.1021/ct800568m
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
resolves10.1021/jp801805p
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
resolves10.1021/ct800246v
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
resolves10.1021/ct900489g
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (<i>meta</i>-)GGA Density Functionals
resolves10.1063/1.481336
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
resolves10.1063/1.2039080
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
resolves10.1021/jp052021r
Trends in R−X Bond Dissociation Energies (R = Me, Et, <i>i</i>-Pr, <i>t</i>-Bu; X = H, CH<sub>3</sub>, OCH<sub>3</sub>, OH, F): A Surprising Shortcoming of Density Functional Theory
resolves10.1021/jp075837w
Should Contemporary Density Functional Theory Methods Be Used to Study the Thermodynamics of Radical Reactions?
resolves10.1021/ct0502763
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
resolves10.1021/jp0630626
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
resolves10.1063/1.2370993
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
resolves10.1021/jp7109127
How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?
resolves10.1063/1.3021474
Delocalization errors in density functionals and implications for main-group thermochemistry
resolves10.1021/ct049851d
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
resolves10.1021/jp050536c
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
resolves10.1021/jp060231d
Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
resolves10.1039/B600027D
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
resolves10.1021/ct6002719
Density Functionals for Noncovalent Interaction Energies of Biological Importance
resolves10.1021/jp7112363
Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods
resolves10.1063/1.3378024
Basis set consistent revision of the S22 test set of noncovalent interaction energies
resolves10.1021/jp0504468
Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations
resolves10.1063/1.2202732
Comparative assessment of density functional methods for 3d transition-metal chemistry
resolves10.1063/1.2162161
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
resolves10.1021/jp066479k
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
resolves10.1021/ct700187z
TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids
resolves10.1016/j.cplett.2008.09.071
Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes
resolves10.1039/b902315a
Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
resolves10.1021/ct100119e
On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies
resolves10.1021/ct800386d
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
resolves10.1063/1.3382342
Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis
resolves10.1063/1.3382344
A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
resolves10.1063/1.1760074
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
resolves10.1063/1.2204597
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
resolves10.1063/1.2244560
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
resolves10.1002/jcc.20495
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
resolves10.1039/b810189b
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
resolves10.1021/ol062318n
A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry
resolves10.1063/1.2912068
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
resolves10.1103/PhysRevLett.91.146401
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
resolves10.1063/1.1626543
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
resolves10.1039/b508541a
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
resolves10.1063/1.470829
Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
resolves10.1063/1.2566637
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
resolves10.1021/ol0610486
Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences
resolves10.1021/jp064066d
Description of<i>Ca</i><i>rbo</i>-oxocarbons and Assessment of Exchange-Correlation Functionals for the DFT Description of<i>Ca</i><i>rbo</i>-mers
resolves10.1063/1.478522
Toward reliable density functional methods without adjustable parameters: The PBE0 model
resolves10.1063/1.1476309
New exchange-correlation density functionals: The role of the kinetic-energy density
resolves10.1063/1.2061227
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
resolves10.1103/PhysRevA.38.3098
Density-functional exchange-energy approximation with correct asymptotic behavior
resolves10.1103/PhysRevB.37.785
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
resolves10.1021/j100096a001
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
resolves10.1063/1.2148954
Semiempirical hybrid density functional with perturbative second-order correlation
resolves10.1039/b416937a
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
The 7 references without a DOI — listed, not checked
no DOI — not checkedScuseria, G. E.; Staroverov, V. N.InTheory and Application of Computational Chemistry: The First 40 Years;Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.Elsevier:Amsterdam, 2005; p669.
no DOI — not checkedref38/cit38
no DOI — not checked2006, 124, 219906(E).
no DOI — not checkedZhao, Y.; Truhlar, D. G.InTheoretical and Computational Methods in Mineral Physics: Geophysical Applications;Wentzcovitch, R. M.; Stixrude, L., Ed.; Reviews in Mineralogy and Geochemistry 71;Mineralogical Society of America:Chantilly, VA, 2010; pp19–37.
no DOI — not checkedGaussian 09
no DOI — not checkedMN-GFM 4.3
no DOI — not checkedKreiger, J. B.; Chen, J.; Iafrate, G. J.; Savin, A.InElectron Correlation and Materials Properties;Gonis, A.; Kioussis, N., Eds.Plenum:New York, 1999; p463.
What this badge says. CiteStamped means the CHECKABLE references of this
work were clean at the dated check: each resolved to a known work in a public registry, and none
carried a retraction notice at that time. It says nothing about the quality, findings,
or importance of the work itself, and nothing about references deposited without a DOI.
checked 2026-07-23 — re-checked daily as this page is visited; titles and statuses come from Crossref and DataCite and are not part of the signed record
Embed this badge
Both snippets point at the live badge image and link back to this page. The badge re-renders from the daily check, so an embed never goes stale by more than a day of visits.
<a href="https://citestamp.com/citestamped/10.1021/ct1006604"><img src="https://citestamp.com/citestamped/10.1021/ct1006604/badge.svg" alt="CiteStamped reference-health badge" width="460" height="64"></a>
[](https://citestamp.com/citestamped/10.1021/ct1006604)