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Optimized structures of the stationary points on the potential energy surface of the O(3P, 1D) + HCCCN(X1Σ+) reaction - MaRDI portal

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Optimized structures of the stationary points on the potential energy surface of the O(3P, 1D) + HCCCN(X1Σ+) reaction

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DOI10.5281/zenodo.8296696Zenodo8296696MaRDI QIDQ6725407

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 29 August 2023

Copyright license: No records found.



Description

This Zip file contains the cartesian coordinates of optimized stationary points of the O(3P, 1D) + HCCCN(X1Σ+) potential energy surface published in our articleReactions O(3P, 1D) + HCCCN(X1Σ+) (Cyanoacetylene): Crossed-Beam and Theoretical Studies and Implications for the Chemistry of Extraterrestrial Environments (J. Phys. Chem. A2023, 127, 3, 685703), that can be found inhttps://doi.org/10.1021/acs.jpca.2c07708. All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimizedat B3LYP/aug-cc-pVTZ level of theory.






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