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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Sep-2019/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_DMC_diss_Au111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--1511.01172728; 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_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 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 TS1_1Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-onlyImproved Dimer MethodDFT--2006.41948405; eV
thumbnail.jpeg1-Oct-2019/TS DimerGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--200.48581567; eV
thumbnail.jpeg22-Jun-2018/HP_13Propanediol TS_HP2OH_13propanediolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexImproved Dimer MethodPBE+U--1146.08632989; eV
thumbnail.jpeg22-Jun-2018/Propanone_2Propanol TS_Propanone_2propanolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexImproved Dimer MethodPBE+U--1139.95583936; eV
thumbnail.jpeg22-Jun-2018/13Proanediol_2Propenol TS_13Propanediol_2PropenolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexImproved Dimer MethodPBE+U--1145.86308368; eV
thumbnail.jpeg22-Jun-2018/Acetol_PG TS_Acet2OH_PGRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexImproved Dimer MethodPBE+U--1146.28320506; eV
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