Teitl: 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

Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2017
Dyddiad dechrau creu'r data: 01.03.2017
Dyddiad gorffen creu'r data: 01.05.2017
Fformat y data: .zip, .csv, .xml
Meddalwedd ofynnol: None
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai nag 1 gigabeit
Nifer y ffeiliau yn y set ddata: 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

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-01-08 am 09:20