Published September 23, 2023
| Version v1
Dataset
Open
Optimized structures of selected stationary points on the potential energy surface of the HC3N + CN reaction
Creators
- 1. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Master-Tec s.r.l., Via Sicilia 41, Perugia, Italy
- 2. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy
- 3. Department of Civil and Environmental Engineering, Università degli studi di Perugia, Perugia, Italy
- 4. Master-Tec Srl, Via Sicilia 41, 06128 Perugia, Italy
- 5. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Department of Civil and Environmental Engineering, Università degli studi di Perugia, Perugia, Italy
Description
This Zip file contains the cartesian coordinates of optimized stationary points of the HC3N + CN potential energy surface published in our article “Semiempirical Potential in Kinetics Calculations on the HC3N + CN Reaction” (Molecules 2022, 27(7), 2297), that can be found in https://doi.org/10.3390/molecules27072297 .
All calculations have been performed with Gaussian 09, Revision D.01.
All structures have been optimized at M06-2X/6-311+G(d,p) level of theory.
Files
HC3N_CN.zip
Files
(1.8 kB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3390/molecules27072297 (DOI)