Optimized structures of the stationary points on the potential energy surface of the O(3P, 1D) + HCCCN(X1Σ+) reaction
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https://zenodo.org/record/8296695
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资源简介：
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.
创建时间：
2023-08-29
