Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction
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https://zenodo.org/record/8289246
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资源简介：
This Zip file contains the cartesian coordinates of optimized stationary points of the OH(2Π) + C2H4 potential energy surface published in our article “OH(2Π) + C2H4 Reaction: A Combined Crossed Molecular Beam and Theoretical Study” (Phys. Chem. A 2023, 127, 21, 4609–4623), that can be found in https://doi.org/10.1021/acs.jpca.2c08662.
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：
2023-10-06
