Browsing by Subject Mechanochemistry

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Showing results 21 to 40 of 132 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Apr-2021/Diels_Alder h9-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311++G(D,P)-539.683222570; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311++G(D,P)-379.407213788; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ma-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311++G(D,P)-379.418618912; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ma9-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311++G(D,P)-579.003444250; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ma9-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311++G(D,P)-579.005974965; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ma9-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311++G(D,P)-579.008623522; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-dma9-bq-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-999.889152451; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-dma9-bq-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-999.896263499; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-dma9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-997.731534465; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-dma9-ma-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-997.746989298; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-h9-bq-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-921.228006080; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-h9-bq-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-921.235504891; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-h9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-919.068048460; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-h9-ma-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-919.084304207; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-ma9-bq-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-960.559968747; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-ma9-bq-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-960.567286055; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-ma9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-958.400660168; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-ma9-ma-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-958.416699756; Eh
thumbnail.jpeg11-Apr-2021/N_sulfonylguanidine cn-ipr-dcmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31+G(D)-384.554200843; Eh
thumbnail.jpeg11-Apr-2021/N_sulfonylguanidine cn-ipr-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31+G(D)-384.549451502; Eh