Browsing by Author Segado, Mireia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required20-Mar-2023/Decametalates/Nb/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-2681.66029039; Eh
Login required20-Mar-2023/Decametalates/Nb/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-2673.8540134; Eh
Login required20-Mar-2023/Decametalates/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-2681.6602904; Eh
Login required20-Mar-2023/Decametalates/Nb/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required20-Mar-2023/Decametalates/Ta/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-2682.39558566; Eh
Login required20-Mar-2023/Decametalates/Ta/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-2689.2885814; Eh
Login required20-Mar-2023/Decametalates/Ta/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-2682.3955857; Eh
Login required20-Mar-2023/Decametalates/Ta/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required20-Mar-2023/Decametalates/V/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-11551.8308677; Eh
Login required20-Mar-2023/Decametalates/V/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-2823.5849889; Eh
Login required20-Mar-2023/Decametalates/V/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-11551.8308677; Eh
Login required20-Mar-2023/Decametalates/V/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required20-Mar-2023/Heptametalates/Mo/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-2286.87820422; Eh
Login required20-Mar-2023/Heptametalates/Mo/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-2280.9974364; Eh
Login required20-Mar-2023/Heptametalates/Mo/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-2286.8782042; Eh
Login required20-Mar-2023/Heptametalates/Mo/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-
Login required20-Mar-2023/Keggin/Mo/X=Al/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-4076.30272745; Eh
Login required20-Mar-2023/Keggin/Mo/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-3825.8068817; Eh
Login required20-Mar-2023/Keggin/Mo/X=Al/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-4076.3027274; Eh
Login required20-Mar-2023/Keggin/Mo/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZPSegado, MireiaADF; 2019Single pointBP86TZP-