Understanding_ball_milling_mechanochemical_processes_

CC-BY-4.0

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-205

This dataset derived results are published in:

Journal: ChemSusChem

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/Diels_Alder add-ma9-bq-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-960.599351905; Eh
thumbnail.jpeg/Diels_Alder ma9-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-579.003444250; Eh
thumbnail.jpeg/Diels_Alder ts-dma9-bq-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-999.889152451; Eh
thumbnail.jpeg/Diels_Alder ts-h9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-919.068048460; Eh
thumbnail.jpeg/Diels_Alder add-ma9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-958.430160074; Eh
thumbnail.jpeg/Diels_Alder ts-ma9-ma-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-958.416699756; Eh
thumbnail.jpeg/Diels_Alder ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-379.407213788; Eh
thumbnail.jpeg/Diels_Alder ts-dma9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-997.731534465; Eh
thumbnail.jpeg/Diels_Alder ts-ma9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-958.400660168; Eh
thumbnail.jpeg/Diels_Alder ts-h9-bq-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-921.228006080; Eh
thumbnail.jpeg/Diels_Alder add-dma9-bq-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-999.920409470; Eh
thumbnail.jpeg/Diels_Alder add-dma9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-997.756855744; Eh
thumbnail.jpeg/Diels_Alder add-ma9-bq-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-960.593371514; Eh
thumbnail.jpeg/Diels_Alder h9-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-539.683222570; Eh
thumbnail.jpeg/Diels_Alder dma9-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-618.330124589; Eh
thumbnail.jpeg/Diels_Alder ts-ma9-bq-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-960.559968747; Eh
thumbnail.jpeg/Diels_Alder ts-dma9-bq-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-999.896263499; Eh
thumbnail.jpeg/Diels_Alder ts-ma9-bq-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-960.567286055; Eh
thumbnail.jpeg/Diels_Alder ts-h9-bq-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-921.235504891; Eh
thumbnail.jpeg/Diels_Alder h9-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01RB3LYP6-311++G(D,P)-539.678029242; Eh
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