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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Oct-2022TSS(A1_P_1B-A2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7684083; Eh
thumbnail.jpeg26-Oct-2022TSS(A1_P_1B-A2_PP)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7511835; Eh
thumbnail.jpeg26-Oct-2022TSS(A1_PP-A2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.769998; Eh
thumbnail.jpeg26-Oct-2022TSS(A1_PP_1B-A2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7661443; Eh
thumbnail.jpeg26-Oct-2022TSS(A1_PP_1C-A2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7565989; Eh
thumbnail.jpeg26-Oct-2022TSS(A1_PP_1D-A2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7660104; Eh
thumbnail.jpeg26-Oct-2022TSS(A1_PP_2A-A2vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7667847; Eh
thumbnail.jpeg26-Oct-2022TSS(A1_PP_2B-A2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7624293; Eh
thumbnail.jpeg26-Oct-2022TSS(A1_PP_2C-A2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7668149; Eh
thumbnail.jpeg26-Oct-2022TSS(A1_PP_2D-A2vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7674812; Eh
thumbnail.jpeg26-Oct-2022TSS(A3A4)cis_(intoRh-Csp2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.8216916; Eh
thumbnail.jpeg26-Oct-2022TSS(A3A4)cis_(intoRh-Csp3)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.817378; Eh
thumbnail.jpeg26-Oct-2022TSS(A3A4)trans_(intoRh-Csp2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.7940608; Eh
thumbnail.jpeg26-Oct-2022TSS(A3A4)trans_(intoRh-Csp3)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.8232506; Eh
thumbnail.jpeg26-Oct-2022TSS(A3A4)yne_(intoRh-Csp2)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-6067.9382562; Eh
thumbnail.jpeg26-Oct-2022TSS(A3A4)yne_(intoRh-Csp3)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-6067.9270123; Eh
thumbnail.jpeg26-Oct-2022TSS(A4A5)cisvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.8287244; Eh
thumbnail.jpeg26-Oct-2022TSS(A4A5)transvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-5534.8310275; Eh
thumbnail.jpeg29-Mar-2023/uv bodsep_Cl_Cr_monomer_DMF_-1_2Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/uv bodsep_Cl_Cr_monomer_DMF_0_3Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-