Geometries, DLPNO-CCSD(T) energies and energy barriers. "On water" reaction models.
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下载链接：
https://figshare.com/articles/dataset/Geometries_DLPNO-CCSD_T_energies_and_energy_barriers_On_water_reaction_models_/23963166
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资源简介：
The directories ClaisenN, ClaisenO, DielsAlderN and DielsAlderO contain XYZ files of the pre-reaction complexes, transition states, post-reaction complexes for the nitrogen-based Claisen rearrangement, oxygen-based Claisen rearrangement, nitrogen-based Diels-Alder reaction, oxygen-based Diels-Alder reaction; respectively.
In each of the directories mentioned above, we have the following files:
*DLPNO-CCSD(T)-CBS-Barriers.csv: it contains DLPNO-CCSD(T)/aug-cc-pVDZ, DLPNO-CCSD(T)/aug-cc-pVTZ and DLPNO-CCSD(T)/CBS electronic energies for the systems in the current directory.
*DLPNO-CCSD(T)-System-energies.csv: it summarized the energy barriers for OWR models at the DLPNO-CCSD(T)/CBS level of theory.
创建时间：
2023-08-16
