Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 13225 to 13244 of 62969 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-h9-bq-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-921.235504891; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-h9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-919.068048460; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-h9-ma-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-919.084304207; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-ma9-bq-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-960.559968747; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-ma9-bq-mixbSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-960.567286055; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-ma9-ma-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-958.400660168; Eh
thumbnail.jpeg11-Apr-2021/Diels_Alder ts-ma9-ma-mixmSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-958.416699756; Eh
thumbnail.jpeg22-Sep-2023DimerVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1196.82683411; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-nonetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-3406.18054914; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-quintetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-3406.15977976; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-septetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-3406.18088343; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-singletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D) GENECP-3406.12992422; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-tripletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-3406.16191810; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_Cl/Insertion/Int2 Int2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2872.53833084; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_Cl/Insertion/Int2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2872.59285755; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_Cl/Insertion/Int3 Int3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2872.53832048; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_Cl/Insertion/Int3/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2872.60031375; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_Cl/Insertion/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-2872.53477824; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_Cl/Insertion/TS2/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure-6-311G**-2872.51049382; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_Cl/Insertion/TS2/Frozen FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2872.53560904; Eh