RMapDB: chemical reaction route map data for quantum mechanical-based data chemistry

DOI

The record contains quantum mechanical (QM) global reaction route map (r-map) data. R-map is chemical reaction pathway networks, which compose equilibrium (EQ) and dissociation channel (DC) and transition state (TS) structures connected via intrinsic reaction coordinates (IRC) obtained by QM calculations. These are contents of RMapDB, which was published first in 2010 as a prototype and has been available online since 2014. The record contains global r-maps of three- to five-atom molecular systems. It contains also a conformational r-map of alpha-D-glucose and a global r-map of C2H4O2, which were discussed in potential energy surface-based conformational analysis and three-dimensional substructure search with the general root mean square deviation (G-RMSD) method. The RMapDB database has been developed in the RMap project for data chemistry based on QM chemical reaction route maps, together with an analytical tool RMapViewer and a server system RMapServer.

Identifier
DOI https://doi.org/10.24435/materialscloud:5f-14
Source https://archive.materialscloud.org/record/2020.138
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:633
Provenance
Creator Satoh, Hiroko; Oda, Tomohiro; Nakakoji, Kumiyo; Uno, Takeaki; Iwata, Satoru; Ohno, Koichi
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution Non Commercial Share Alike 4.0 International https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering