Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions
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.
Resources
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http://data.europa.eu/88u/dataset/oai-zenodo-org-8405806 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-8405806 |
Tags
- ab-initio-calculations
- titan's-atmosphere
- astrochemistry
- computational-chemistry