Published August 29, 2023
| Version Version 1
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Optimized structures of the stationary points on the potential energy surface of the O(3P, 1D) + HCCCN(X1Σ+) reaction
Authors/Creators
- 1. Dipartimento di Chimica, Biologia e Biotecnologie, Università Degli Studi di Perugia, Perugia 06123, Italy Master-Tec Srl, Via Sicilia, 41, Perugia 06128, Italy
- 2. Dipartimento di Chimica, Biologia e Biotecnologie, Università Degli Studi di Perugia, Perugia 06123, Italy
- 3. Dipartimento di Chimica, Università degli Studi La Sapienza, Roma 00185, Italy
- 4. Dipartimento di Ingegneria Civile Ed Ambientale, Università Degli Studi di Perugia, Perugia 06125, Italy
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 article “Reactions O(3P, 1D) + HCCCN(X1Σ+) (Cyanoacetylene): Crossed-Beam and Theoretical Studies and Implications for the Chemistry of Extraterrestrial Environments” (J. Phys. Chem. A 2023, 127, 3, 685–703), that can be found in https://doi.org/10.1021/acs.jpca.2c07708.
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
HC3N_O.zip
Files
(28.2 kB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jpca.2c07708 (DOI)