The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Ab initio methods for reactive potential surfaces
Abstract
Case studies of ten reactions using a variety of standard electronic structure methods are presented. These case studies are used to illustrate the usefulness and shortcomings of these standard methods for various classes of reactions. Limited comparisons with experiment are made. The reactions studied include four radical-radical combinations, H + CH(3)--> CH(4), CH(3) + CH(3)--> C(2)H(6), H + HCO --> H(2)CO and CH(3) + HCO --> CH(3)CHO, three abstraction reactions, H + HO(2)--> H(2) + O(2), H + HCO --> H(2) + CO and CH(3) + HCO --> CH(4) + CO, a radical-molecule addition, H + HCCH --> C(2)H(3), and two molecular decompositions, H(2)CO --> H(2) + CO and CH(3)CHO --> CH(4) + CO. The electronic structure methods used are DFT, MP2, CCSD(T), QCISD(T), CASSCF, CASPT2, and CAS+1+2+QC.
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
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
Self-citation
Cited by
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
Self-citation
Metadata
- Authors
- Harding, L. B., Klippenstein, S. J., & Jasper, A. W.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2007
- Volume
- 9
- Issue
- 31
- Pages
- 4055
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W1967990379
- Cited by
- 174
- References
- 1
- FWCI
- 6.52
- 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: Ab initio methods for reactive potential surfaces. https://app.cochat.ai/papers/10.1039/b705390h
- The paper
- Harding, L. B., Klippenstein, S. J., & Jasper, A. W. (2007). Ab initio methods for reactive potential surfaces. Physical Chemistry Chemical Physics. https://doi.org/10.1039/b705390h
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.
