Browsing by Author Segado, Mireia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Mar-2023/Heptametalates/Mo/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-2286.87820422; Eh
thumbnail.jpeg20-Mar-2023/Heptametalates/Mo/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-2280.9974364; Eh
thumbnail.jpeg20-Mar-2023/Heptametalates/Mo/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-2286.8782042; Eh
thumbnail.jpeg20-Mar-2023/Heptametalates/Mo/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=Al/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-4076.30272745; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-3825.8068817; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=Al/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-4076.3027274; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=P/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-4174.88825215; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=P/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-3829.7901506; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=P/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-4174.8882521; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=P/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=Si/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-4123.22790579; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=Si/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-3827.4956531; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=Si/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-4123.2279058; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Mo/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
thumbnail.jpeg20-Mar-2023/Keggin/Nb/X=Al/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-3943.15797017; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Nb/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-3693.2432577; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Nb/X=Al/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-3943.1579702; Eh
thumbnail.jpeg20-Mar-2023/Keggin/Nb/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-