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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jan-2018/in_toluene Pd(PR3)2Besora, MariaGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2198.58256371; Eh
thumbnail.jpeg23-Jan-2018/in_toluene PdPPh3Besora, MariaGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1163.22777196; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum Pd(PR3)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1163.20734240; Eh
thumbnail.jpeg23-Jan-2018/in_toluene PR3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-1035.28885760; Eh
thumbnail.jpeg23-Jan-2018/in_toluene TolueneBesora, MariaGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-271.225658512; Eh
Login required24-Jul-2023/Isomerization_SP TS5_Iso_SPApaloo-Messan, EdmondGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ GENECP-1124.493307; Eh
Login required24-Jul-2023/Isomerization_SP TS1_Iso_SPApaloo-Messan, EdmondGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ GENECP-1124.5006829; Eh
Login required24-Jul-2023/Isomerization_SP Intermediate2_SPApaloo-Messan, EdmondGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ GENECP-1124.5584805; Eh
Login required24-Jul-2023/Isomerization_SP TS3_Iso_SPApaloo-Messan, EdmondGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ GENECP-1124.5499468; Eh
Login required24-Jul-2023/Isomerization_SP TS4_Iso_SPApaloo-Messan, EdmondGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ GENECP-1124.4873125; Eh
Results 111-120 of 239 (Search time: 0.002 seconds).