Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions (Q6725430)
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Dataset published at Zenodo repository.
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions |
Dataset published at Zenodo repository. |
Statements
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.
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4 October 2023
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