Description
Project reports bonding analysis and predicted reactivity of coronene.
Author ORCID Identifier
Alexander I. Boldyrevhttps://orcid.org/0000-0002-8277-3669
Nikita Fedik https://orcid.org/0000-0002-6869-7268
OCLC
1259529236
Document Type
Dataset
DCMI Type
Dataset
File Format
.zip, .txt, .log, .in, .out, .com
Viewing Instructions
Files will need to be unzipped. The .log files could be viewed through simple text editors. Visualization is available through majority of the molecular graphics codes (e.g. Chemcraft).
Publication Date
6-29-2021
Funder
NSF, Division of Chemistry (CHE) 1664379
Publisher
Utah State Univeristy
Award Number
NSF, Division of Chemistry (CHE) 1664379
Award Title
Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems
Methodology
See the README.txt file.
Referenced by
Fedik, N., & Boldyrev, A. I. (2018). Insight into The Nature of Rim Bonds in Coronene. The Journal of Physical Chemistry A, 122(43), 8585–8590. https://doi.org/10.1021/acs.jpca.8b07937
Language
eng
Code Lists
TS - transition state
AdNDP - Adaptive Natural Density Partitioning (code for bonding analysis)
License
This work is licensed under a Creative Commons Attribution 4.0 License.
Identifier
https://doi.org/10.26078/C9M6-WS69
Recommended Citation
Boldyrev, A. I., & Fedik, N. (2021). Data from: Insight into The Nature of Rim Bonds in Coronene. Utah State University. https://doi.org/10.26078/C9M6-WS69
Checksum
0736102a468c0a1db1ea5d0ffc457f1c