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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-Sep-2016MgPd12AgNa3_nowat-optLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--23232.4542874; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2505.877805756; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NMes)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-2505.853231765; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NtClPh)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-3766.873792517; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NtClPh)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-3766.854550687; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NTs)] SingletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationDFTdef2-TZVP-2975.970596016; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NTs)] TripletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationU-DFTdef2-TZVP-2975.959964426; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cz)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2554.039630778; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cz)(NMes)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-2554.016150579; Eh
thumbnail.jpeg16-Jun-2017Mono-(Ester-pyrrolidine)_penta-adduct_of_C60Azmani, KhalidADF; 2016Geometry optimizationDFTTZP-42.12884089; Eh
thumbnail.jpeg16-Jun-2017Mono-(pyridyl-pyrrolidine)_penta-adduct_of_C60Azmani, KhalidADF; 2016Geometry optimizationDFTTZP-43.94516650; Eh
thumbnail.jpeg14-May-2018/NbK Nb-oxo_KSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbK Nb_OH_OOH_KSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbK NbOO_KSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbK TS1-activ_KSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbK TS2-activ_KSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbK TS_NbOO-CyH_KSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbK-H NbOH_KHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbK-H NbOO_KHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbK-H TS_NbOOH-cyH_Oalpha_KHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--