1. Institute of Chemical Research of Catalonia

Browsing by Subject Supramolecular chemistry

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Showing results 1 to 20 of 4273  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024ACN_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-132.8095578; Eh
Login required26-Aug-2024ACN_HLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-132.8103809; Eh
Login required26-Aug-2024ACN_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-132.8027669; Eh
Login required26-Aug-2024ACN_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-132.7979734; Eh
Login required26-Aug-2024ACN_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-132.725481481; Eh
Login required26-Aug-2024ACN_opt_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-132.760367691; Eh
Login required26-Aug-2024acoow2_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-382.1433308; Eh
Login required26-Aug-2024acoow2_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-381.864001309; Eh
thumbnail.jpeg13-Jun-2024Anionic_Cl_CAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5059.320251750; Eh
thumbnail.jpeg13-Jun-2024Anionic_Cl_C_COSMOAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-5059.383265240; Eh
thumbnail.jpeg13-Jun-2024Anionic_NO3_CAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-4879.350435635; Eh
thumbnail.jpeg13-Jun-2024Anionic_NO3_C_COSMOAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-4879.411631152; Eh
thumbnail.jpeg13-Jun-2024Anionic_OCN_CAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-4767.180004381; Eh
thumbnail.jpeg13-Jun-2024Anionic_OCN_C_COSMOAragay, GemmaTURBOMOLE; 7.0Geometry optimizationDFTdef2-SVP-4767.242583713; Eh
Login required26-Aug-2024azido2_w5_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1435.4268504; Eh
Login required26-Aug-2024azido2_w5_HLT_B3LYP_631_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1435.3209397; Eh
Login required26-Aug-2024azido2_w5_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1435.03127514; Eh
Login required26-Aug-2024azido2_w6_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1511.9034184; Eh
Login required26-Aug-2024azido2_w6_HLT_B3LYP_631_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1511.7930175; Eh
Login required26-Aug-2024azido2_w6_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1511.47178836; Eh
Showing results 1 to 20 of 4273  next >