Optimized structures of the stationary points on the potential energy surface of the dissociation of the CH3OH˙+ cation
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https://zenodo.org/record/8305174
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资源简介：
This Zip file contains the optimized stationary points structures of the potential energy surface (PES) for the dissociation of the CH3OH˙+ cation.
The PES has been published in our paper “Fragmentation of interstellar methanol by collisions with He˙+: an experimental and computational study” (Phys. Chem. Chem. Phys., 2022, 24, 22437-22452), that can be found in https://doi.org/10.1039/D2CP02458F .
All calculations have been performed with Gaussian 09, Revision D.01 and the structures were optimized at ωB97X-D/aug-cc-pVTZ level of theory.
创建时间：
2023-09-02
