Hiroko Satoh^1,2*, Tomohiro Oda^3*, Kumiyo Nakakoji^4*, Takeaki Uno^5*, Satoru Iwata^6*, Koichi Ohno^7,8*

1 Department of Chemistry, University of Zurich, 8057 Zurich, Switzerland

2 Research Organization of Information and Systems (ROIS), Tokyo 105-0001, Japan

3 Software Research Associates Inc., Tokyo 171–8513, Japan

4 Department of Media Architecture, Future University Hakodate, Hakodate, Hokkaido 041-8655, Japan

5 National Institute of Informatics (NII), Tokyo 101-8430, Japan

6 Department of Mathematical Informatics, The University of Tokyo, Tokyo 113-8654, Japan

7 Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980–8578, Japan

8 Institute for Quantum Chemical Exploration, Konan 1-9-36, Minato-ku, Tokyo 108–0075, Japan

* Corresponding authors emails: hiroko.satoh@chem.uzh.ch, tomohiro@sra.co.jp, kumiyo@fun.ac.jp, uno@nii.ac.jp, iwata@mist.i.u-tokyo.ac.jp, ohnok@tohoku.ac.jp

DOI10.24435/materialscloud:5f-14 [version v1]

Publication date: Nov 04, 2020

How to cite this record

Hiroko Satoh, Tomohiro Oda, Kumiyo Nakakoji, Takeaki Uno, Satoru Iwata, Koichi Ohno, RMapDB: chemical reaction route map data for quantum mechanical-based data chemistry, Materials Cloud Archive 2020.138 (2020), https://doi.org/10.24435/materialscloud:5f-14

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
ReadMe.yaml MD5md5:7f121b6ffc96892ad33f95016aaf5c7c	25.4 KiB	Descriptions about contents (yaml)
data.tar.gz MD5md5:9eebe4390782f6e95e6e51a100252e19	32.0 MiB	Data archive (tar.gz)

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External references

Keywords

chemical reaction pathway global reaction route map transition states intrinsic reaction coordinates ab initio DFT HF RMapDB RMapViewer RMap project G-RMSD Glucose Maizo