1. Institute of Chemical Research of Catalonia

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Showing results 1 to 20 of 21  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jan-2018/in_toluene Pd(PR3)(Toluene)2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1705.73098954; Eh
thumbnail.jpeg23-Jan-2018/in_toluene Pd(PR3)(Tolune)Besora, MariaGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1434.49019594; Eh
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 Pd(PR3)2(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2469.83445346; 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_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
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_vacuum Pd(PR3)(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1434.46449406; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum Pd(PR3)(Toluene)2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1705.70118510; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum Pd(PR3)2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2198.54738841; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum Pd(PR3)2(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2469.79600236; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum PR3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-1035.27006098; Eh
thumbnail.jpeg23-Jan-2018/in_vacuum TolueneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-271.216931865; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1163.20317412; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1434.45531619; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)(Toluene)2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-1705.67598172; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2198.53022815; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)2(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2469.75314423; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion PR3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**-1035.26958225; Eh
Showing results 1 to 20 of 21  next >