Title: Single point energies and statistics for the CRBH20, BHPERI, DARC, ISOMER20, O3ADD6 and CRIEGEE databases

Black JA, Knowles PJ (2017). Single point energies and statistics for the CRBH20, BHPERI, DARC, ISOMER20, O3ADD6 and CRIEGEE databases. Cardiff University. http://doi.org/10.17035/d.2017.0038224181

Access Rights: Data can be made freely available subject to attribution
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2017
Coverage start date: 01/03/2017
Coverage end date: 01/05/2017
Data format: .zip, .csv, .xml
Software Required: None
Estimated total storage size of dataset: Less than 1 gigabyte
Number of Files In Dataset: 1
DOI: 10.17035/d.2017.0038224181


A statistical analysis of five different chemical reaction databases has been carried to investigate the effects that Quasi-Variational Coupled-Cluster theory has on activation and reaction energies. Specifically, Moller-Plesset perturbation theory (MP2), traditional coupled-cluster methods (CCSD, CCSD(T)), distinguishable cluster approximation (DCSD) and quasi-variational coupled-cluster methods (OQVCCD, OQVCCD(T), OQVCCDR(T), OQVCCDAR(T)) are applied to the CRBH20, BHPERI, DARC, IOSMER20, O3ADD6 and CRIEGEE chemical databases. CRBH20 contains 20 heterocylcic cycloreversion reactions, BHPERI contains 26 pericyclic reactions, O3ADD6 contains 2 ozone addition reactions, DARC contains 22 Diels-Alder reactions, CRIEGEE contains 3 reactions describing a Criegee intermediate reaction pathway, and ISOMER20 consists of a closed-shell subset of the full IOSMER20 database; this contains 16 organic isomerisation reactions.  These databases were constructed using the Molpro database framework. As a result, any calculation can be reproduced easily using the Molpro computational package.

This dataset contains 6 ZIP archives of all the files that were used to generate the data. These include input geometry (in angstroms) and output energy files (in atomic units) for all the databases. They contain single point energies for the BHPERI, CRBH20, CRIEGEE, DARC, ISOMER20 and O3ADD6 chemical database. Each file is constructed from several blocks of numbers. Each new block is headed by N (the molecule number) and the names of the methods and basis sets used (VXZ is shorthand for cc-pVXZ). All molecular energies are in atomic (hartree) units.                                  

This dataset also contains 8 different text files in comma separated value format:  activation_stats.csv, bhperi.csv, crbh20.csv, criegee.csv, darc.csv, isomer20.csv, o3add6.csv, reaction_energies.csv. Data is separated into 6 columns and these contain statistics for each database.  The first and second describe the database and the computational method used. The remaining columns denote the Mean, standard deviation, mean absolute deviation and maximum difference from the OQVCCDAR(T) reference.

Research results based upon these data are published at https://doi.org/10.1080/00268976.2017.1400698

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Last updated on 2019-01-08 at 09:20