Browsing by Subject Diels–Alder reaction

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Showing results 21 to 40 of 83 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Dec-2021int(2Aendo)-ossvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ-1769.7641779; Eh
thumbnail.jpeg15-Dec-2021int(2Aexo)-ossvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ-1769.7628332; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_55_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.29394384; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_55_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point TSUB3LYP--2785.28609242; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_56d_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point TSUB3LYP--2785.26534028; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_56d_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point TSUB3LYP--2785.25268520; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_56f_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point MinimumUB3LYP--2785.28238905; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_56f_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.28167712; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_66_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.26288383; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_66_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.26422697; Eh
thumbnail.jpeg15-Dec-2021TS(1Aendo)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ-1769.7208415; Eh
thumbnail.jpeg15-Dec-2021TS(1Aendo)-ossvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ-1769.7208415; Eh
thumbnail.jpeg15-Dec-2021TS(1Aendo)-ostvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ-1769.6261746; Eh
thumbnail.jpeg15-Dec-2021TS(1Aexo)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ-1769.719221; Eh
thumbnail.jpeg15-Dec-2021TS(1Aexo)-ossvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ-1769.719221; Eh
thumbnail.jpeg15-Dec-2021TS(1Aexo)-ostvila, jordiGaussian; 16; ES64L-G16RevA.03Single point Structure-CC-PVTZ-1769.60318767; Eh
thumbnail.jpeg15-Dec-2021TS(1Bendo)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ-1769.7252675; Eh
thumbnail.jpeg15-Dec-2021TS(1Bendo)-ossvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ-1769.7252675; Eh
thumbnail.jpeg15-Dec-2021TS(1Bendo)-ostvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ-1769.651224; Eh
thumbnail.jpeg15-Dec-2021TS(1Bexo)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ-1769.7319971; Eh