The DOI matches its Crossref record.
Database of Small Molecule Thermochemistry for Combustion
Abstract
High-accuracy ab initio thermochemistry is presented for 219 small molecules relevant in combustion chemistry, including many radical, biradical, and triplet species. These values are critical for accurate kinetic modeling. The RQCISD(T)/cc-PV∞QZ//B3LYP/6-311++G(d,p) method was used to compute the electronic energies. A bond additivity correction for this method has been developed to remove systematic errors in the enthalpy calculations, using the Active Thermochemical Tables as reference values. On the basis of comparison with the benchmark data, the 3σ uncertainty in the standard-state heat of formation is 0.9 kcal/mol, or within chemical accuracy. An uncertainty analysis is presented for the entropy and heat capacity. In many cases, the present values are the most accurate and comprehensive numbers available. The present work is compared to several published databases. In some cases, there are large discrepancies and errors in published databases; the present work helps to resolve these problems.
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
Cited by
Sarathy, S. M., Oßwald, P., Hansen, N., & Kohse-Höinghaus, K. (2014) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2014.04.003 · Cited by 911
Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
Klippenstein, S. J., Pande, V. S., & Truhlar, D. G. (2014) · Journal of the American Chemical Society · doi:10.1021/ja408723a · Cited by 263
Kida, Y., Class, C. A., Concepcion, A. J., Timko, M. T., & Green, W. H. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp00711e · Cited by 71
Self-citation
Metadata
- Authors
- Goldsmith, C. F., Magoon, G. R., & Green, W. H.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-08-29
- Volume
- 116
- Issue
- 36
- Pages
- 9033-9057
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1997903375
- Cited by
- 218
- References
- 0
- FWCI
- 4.96
- 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
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.
