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Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction - MaRDI portal

Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction (Q6725412)

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Dataset published at Zenodo repository.
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Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction
Dataset published at Zenodo repository.

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    This Zip file contains the cartesian coordinates of optimized stationary points ofthe OH(2Π) + C2H4 potential energy surface published in our articleOH(2Π) + C2H4Reaction: A Combined Crossed Molecular Beam and Theoretical Study (Phys. Chem. A2023, 127, 21, 46094623), that can be found inhttps://doi.org/10.1021/acs.jpca.2c08662. 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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    25 August 2023
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    Version 1
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