Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions

DOI10.5281/zenodo.8405806Zenodo8405806MaRDI QIDQ6725430

Dataset published at Zenodo repository.

Emília Valença Ferreira de Aragão, Luca Mancini, Marzio Rosi

Publication date: 4 October 2023

Copyright license: Creative Commons Attribution 4.0 International

Description

This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces(PESs) of two reactions: N(2D)+ C2H4andN(2D)+ CH2CHCN. ThePESs havebeen published in our articleComputational Investigation oftheN(2D)+ C2H4andN(2D)+ CH2CHCN Reactions: Benchmark Analysis andImplications forTitans Atmosphere (Lecture Notes in Computer Science 2023,14105, 705-717), that can be found inhttps://doi.org/10.1007/978-3-031-37108-0_45 . All calculations have been performed withGaussian 09, Revision D.01. All structures have been optimizedat B3LYP/aug-cc-pVTZ level of theory.

This page was built for dataset: Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions