Description

Project reports bonding analysis and predicted reactivity of coronene.

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

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/C9M6-WS69

Checksum

0736102a468c0a1db1ea5d0ffc457f1c

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