Guidelines for the presentation of quantum mechanical computational data in organic chemistry: technical report

International Union of Pure and Applied Chemistry. Working Party on Quantum Chemical and Computational Data

doi:10.1351/pac199264081203

Scientific article

English

Guidelines for the presentation of quantum mechanical computational data in organic chemistry: technical report

ContributorsInternational Union of Pure and Applied Chemistry. Working Party on Quantum Chemical and Computational Data

CollaboratorsAlbright, T.A.; Halevi, E.A.; Muller, Paul

Published inPure and Applied Chemistry, vol. 64, no. 8, p. 1203-1209

Publication date1992

Abstract

Guidelines are offered concerning information that should be reported in the primary chemical literature relating to the techniques and results of quantum mechanical calculations. The goal of these Guidelines is to outline the infomation required to allow an informed reader to reproduce the results and make an objective evaluation of the quality of the work.

Affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie organique

Citation (ISO format)

International Union of Pure and Applied Chemistry. Working Party on Quantum Chemical and Computational Data. Guidelines for the presentation of quantum mechanical computational data in organic chemistry: technical report. In: Pure and Applied Chemistry, 1992, vol. 64, n° 8, p. 1203–1209. doi: 10.1351/pac199264081203

Article (Published version)

Identifiers

PID : unige:152419
DOI : 10.1351/pac199264081203

Commercial URLhttps://www.degruyter.com/document/doi/10.1351/pac199264081203/html

Journal ISSN0033-4545

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Guidelines for the presentation of quantum mechanical computational data in organic chemistry: technical report

Technical informations