1. Institute of Chemical Research of Catalonia

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Showing results 8640 to 8659 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Apr-2020CH3_on_Au_of_AuIslandChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--555.61045202; eV
thumbnail.jpeg10-Feb-2020CH3_on_Au_of_PbOdAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--158.04196389; eV
thumbnail.jpeg27-Apr-2020CH3_on_O_of_AuIslandChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--554.34186858; eV
thumbnail.jpeg10-Feb-2020CH3_on_O_of_PbOdAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--157.97318203; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb111-OChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--158.69592570; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb111-OdChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--157.05844893; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb2Au_100Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--148.29049088; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--152.26200437; eV
thumbnail.jpeg27-Apr-2020CH3_on_Pb_of_AuIslandChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--555.91143730; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb_of_PbOdAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--157.81888969; eV
thumbnail.jpeg10-Feb-2020CH3_on_PbAu2_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--181.56878499; eV
thumbnail.jpeg10-Feb-2020CH3_on_PbOAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--157.98014215; eV
thumbnail.jpeg26-Feb-2024ch3aupme3ch3Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G* SDD GENECP-676.639354558; Eh
thumbnail.jpeg26-Feb-2024ch3aupme3ch3_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G* SDD GENECP-676.639098880; Eh
thumbnail.jpeg26-Feb-2024ch3br-ch3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-93.0563348341; Eh
thumbnail.jpeg26-Feb-2024ch3br-co-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-166.397471729; Eh
thumbnail.jpeg26-Feb-2024ch3br-h-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-53.7486570504; Eh
thumbnail.jpeg26-Feb-2024ch3br-o-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-128.513176512; Eh
thumbnail.jpeg26-Feb-2024ch3br-s-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-451.529046429; Eh
thumbnail.jpeg26-Feb-2024ch3br-sime3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-462.472455713; Eh
Showing results 8640 to 8659 of 63196 < previous   next >