1. Institute of Chemical Research of Catalonia

Browsing by Author Rellán, Marcos

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Showing results 21 to 40 of 583 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Jun-2018/1Propenol_Propanal 1propenolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1132.82329330; eV
thumbnail.jpeg22-Jun-2018/1Propenol_Propanal 1propenolHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1132.98322866; eV
thumbnail.jpeg22-Jun-2018/1Propenol_Propanal PropanalRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1133.52415019; eV
thumbnail.jpeg22-Jun-2018/1Propenol_Propanal TS_1Propenol_PropanalRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1132.70372462; eV
thumbnail.jpeg22-Jun-2018/1Propenol_Propanal TS_1propenolH_1propenolRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE+U--1132.46846598; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC1 2,4-TDA_ads_oRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1296.69154900; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC1 2,4-TDA_diss_oRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1296.18389268; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC1 MC1_adsRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1375.17236214; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC1 o-2,4-TDA_diss+DMC_dissRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1374.65025834; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC1 TS1Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1296.17765033; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC1 TS2Rellán, Marcosvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyGeometry optimizationDFT--1374.36052925; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC2 2,4-TDA_ads_pRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1296.72095034; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC2 2,4-TDA_diss_pRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1296.21956558; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC2 MC2_adsorbedRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1335.95718730; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC2 p-2,4-TDA_diss+DMC_dissRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1335.48459667; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC2 TS1Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1296.18945490; eV
thumbnail.jpeg8-Jun-2020/2,4-TDA_to_MC2 TS2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1335.19521056; eV
thumbnail.jpeg22-Jun-2018/2Propanol_Propylene 2propanolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1141.22328607; eV
thumbnail.jpeg22-Jun-2018/2Propanol_Propylene 2propanolHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1141.60109367; eV
thumbnail.jpeg22-Jun-2018/2Propanol_Propylene PropyleneRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1140.39913638; eV
Showing results 21 to 40 of 583 < previous   next >