The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
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
Abstract
Experimental and theoretical data are provided for a set of 11 pericyclic reactions of unsaturated hydrocarbons. Literature experimental data are evaluated and standardized to Δ H ⧧ 0K for comparison to theory. Hartree−Fock, MP2, CASSCF, CASPT2, density functional theory (B3LYP, BPW91, MPW1K, and KMLYP functionals), and CBS-QB3 transition-structure geometries, activation enthalpies and entropies, and reaction enthalpies and entropies for these reactions are reported and are compared to experimental results. For activation enthalpies, several density functionals rival CASPT2 and CBS-QB3 for closest agreement with experiment, while CASPT2 and CBS-QB3 provide the most accurate heats of reaction. Transition-structure geometries are reproduced well by all methods with the exception of the Cope rearrangement and cyclopentadiene dimerization transition structures.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
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
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
Chen, Z., Wannere, C. S., Corminboeuf, C., Puchta, R., & Schleyer, P. V. R. (2005) · Chemical Reviews · doi:10.1021/cr030088+ · Cited by 3,847
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
Friesner, R. A., & Guallar, V. (2005) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.55.091602.094410 · Cited by 522
Kozuch, S., Gruzman, D., & Martin, J. M. L. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp1070852 · Cited by 398
Goerigk, L., Kruse, H., & Grimme, S. (2011) · ChemPhysChem · doi:10.1002/cphc.201100826 · Cited by 323
Metadata
- Authors
- Guner, V., Khuong, K. S., Leach, A. G., Lee, P. S., Bartberger, M. D., & Houk, K. N.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-11-22
- Volume
- 107
- Issue
- 51
- Pages
- 11445-11459
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2099629334
- Cited by
- 354
- References
- 3
- FWCI
- 14.76
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: 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. https://app.cochat.ai/papers/10.1021/jp035501w
- The paper
- Guner, V., Khuong, K. S., Leach, A. G., Lee, P. S., Bartberger, M. D., & Houk, K. N. (2003). 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. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp035501w
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
