The DOI matches its Crossref record.
A complete basis set model chemistry. IV. An improved atomic pair natural orbital method
Abstract
An improved complete basis set-quadratic configuration interaction/atomic pair natural orbital (CBS-QCI/APNO) model is described in this paper. It provides chemical energy differences (i.e., D0 I.P., and E.A.) with a mean absolute error of 0.53 kcal/mol for the 64 first-row examples from the G2 test set, and is computationally feasible for species with up to three first-row atoms. A set of 20 CBS-QCI/APNO bond dissociation energies of hydrocarbons also agree with known experimental values to within less than 1 kcal/mol. Calculations on the cyclopropenyl radical and cyclopropenylidene provide new dissociation energies which are in accord with an interpretation of the thermochemistry emphasizing ring strain and aromaticity.
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
A complete basis set model chemistry. VII. Use of the minimum population localization method
Montgomery, J. A., Frisch, M. J., Ochterski, J. W., & Petersson, G. A. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481224 · Cited by 1,926
Self-citationPolarization consistent basis sets: Principles
Jensen, F. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1413524 · Cited by 678
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method
Vreven, T., & Morokuma, K. (2000) · Journal of Computational Chemistry · doi:10.1002/1096-987x(200012)21:16<1419::aid-jcc1>3.0.co;2-c · Cited by 567
Explicitly Correlated R12/F12 Methods for Electronic Structure
Kong, L., Bischoff, F. A., & Valeev, E. F. (2012) · Chemical Reviews · doi:10.1021/cr200204r · Cited by 509
A Reassessment of the Bond Dissociation Energies of Peroxides. An ab Initio Study
Bach, R. D., Ayala, P. Y., & Schlegel, H. B. (1996) · Journal of the American Chemical Society · doi:10.1021/ja961838i · Cited by 309
Metadata
- Authors
- Montgomery, J. A., Ochterski, J. W., & Petersson, G. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1994-10-01
- Volume
- 101
- Issue
- 7
- Pages
- 5900-5909
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1977012521
- Cited by
- 779
- References
- 0
- FWCI
- 14.65
- 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 complete basis set model chemistry. IV. An improved atomic pair natural orbital method. https://app.cochat.ai/papers/10.1063/1.467306
- The paper
- Montgomery, J. A., Ochterski, J. W., & Petersson, G. A. (1994). A complete basis set model chemistry. IV. An improved atomic pair natural orbital method. The Journal of Chemical Physics. https://doi.org/10.1063/1.467306
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.
