Browsing by Author Segado, Mireia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required6-Apr-2022/1_Lindqvist/Mo/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-1841.47343310; Eh
Login required6-Apr-2022/1_Lindqvist/Mo/Qmodel1 Qmodel1Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-1841.4734331; Eh
Login required6-Apr-2022/1_Lindqvist/Mo/Qmodel2 Qmodel2Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-1836.4559472; Eh
Login required6-Apr-2022/1_Lindqvist/Mo/Qmodel3 Qmodel3Segado, MireiaADF; 2019Single pointBP86TZP-
Login required6-Apr-2022/1_Lindqvist/Nb/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-1775.03271965; Eh
Login required6-Apr-2022/1_Lindqvist/Nb/Qmodel1 Qmodel1Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-1775.0327196; Eh
Login required6-Apr-2022/1_Lindqvist/Nb/Qmodel2 Qmodel2Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-1770.3132097; Eh
Login required6-Apr-2022/1_Lindqvist/Nb/Qmodel3 Qmodel3Segado, MireiaADF; 2019Single pointBP86TZP-
Login required6-Apr-2022/1_Lindqvist/Ta/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-1775.49203780; Eh
Login required6-Apr-2022/1_Lindqvist/Ta/Qmodel1 Qmodel1Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-1775.4920378; Eh
Login required6-Apr-2022/1_Lindqvist/Ta/Qmodel2 Qmodel2Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-1779.6009297; Eh
Login required6-Apr-2022/1_Lindqvist/Ta/Qmodel3 Qmodel3Segado, MireiaADF; 2019Single pointBP86TZP-
Login required6-Apr-2022/1_Lindqvist/W/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-1835.13673192; Eh
Login required6-Apr-2022/1_Lindqvist/W/Qmodel1 Qmodel1Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-1835.1367319; Eh
Login required6-Apr-2022/1_Lindqvist/W/Qmodel2 Qmodel2Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-1838.5579852; Eh
Login required6-Apr-2022/1_Lindqvist/W/Qmodel3 Qmodel3Segado, MireiaADF; 2019Single pointBP86TZP-
Login required6-Apr-2022/2_Heptametalates/Mo/OPT_IR OPT_IRSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86DEF2TZVP-2286.87820422; Eh
Login required6-Apr-2022/2_Heptametalates/Mo/Qmodel1 Qmodel1Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-2286.8782042; Eh
Login required6-Apr-2022/2_Heptametalates/Mo/Qmodel2 Qmodel2Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-2280.9974364; Eh
Login required6-Apr-2022/2_Heptametalates/Mo/Qmodel3 Qmodel3Segado, MireiaADF; 2019Single pointBP86TZP-