Published October 4, 2023
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Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions
- 1. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy
- 2. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Master-Tec s.r.l., Via Sicilia 41, Perugia, Italy
- 3. Dipartimento di Ingegneria Civile ed Ambientale, Università degli Studi di Perugia, 06125, Perugia, Italy
Description
This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of two reactions: N(2D)+ C2H4 and N(2D)+ CH2CHCN.
The PESs have been published in our article “Computational Investigation of the N(2D)+ C2H4 and N(2D)+ CH2CHCN Reactions: Benchmark Analysis and Implications for Titan’s Atmosphere”
(Lecture Notes in Computer Science 2023, 14105, 705-717), that can be found in https://doi.org/10.1007/978-3-031-37108-0_45 .
All calculations have been performed with Gaussian 09, Revision D.01.
All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.
Files
N_C2H4__N_CH2CHCN.zip
Files
(7.5 kB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/978-3-031-37108-0_45 (DOI)