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Showing results 4576 to 4595 of 20459 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TDAdiss+MC2dissRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-onlyGeometry optimizationDFT--2006.78686459; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS1_1Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-onlyImproved Dimer MethodDFT--2006.41948405; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS1_2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2007.07064471; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS1_diss_3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-onlyImproved Dimer MethodDFT--2007.15080640; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS2_1Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyImproved Dimer MethodDFT--1332.43311677; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS2_2_methoxycarbonylationRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2046.16659359; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS2_2_methylationRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2045.51466250; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS2_methoxycarb_3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2046.34047894; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS2_methylation_3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2045.61923029; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas UU1_adsRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--2047.69742131; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas UU2_adsRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2047.52438356; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas/Solution TS_methylation_NHRellán, MarcosGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D)-1220.32009350; Eh
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas/Solution TS_methylation_NH2Rellán, MarcosGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D)-1220.33429523; Eh
thumbnail.jpeg5-Nov-2018_F_0_5Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--176.12860772; eV
thumbnail.jpeg5-Nov-2018_F_1Fako, Edvinvasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complexSingle pointDFT--174.05554454; eV
thumbnail.jpeg5-Nov-2018_F_1_5Fako, Edvinvasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complexSingle pointDFT--174.36684685; eV
thumbnail.jpeg5-Nov-2018_F_2Fako, Edvinvasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complexSingle pointDFT--174.21362050; eV
thumbnail.jpeg5-Nov-2018_F_3_5Fako, Edvinvasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complexSingle pointDFT--174.20664704; eV
thumbnail.jpeg5-Nov-2018_F_4_5Fako, Edvinvasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complexSingle pointDFT--174.23628630; eV
thumbnail.jpeg5-Nov-2018_F_5Fako, Edvinvasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complexSingle pointDFT--174.12986504; eV