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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Jun-2020/Methylations TS_MC2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1374.13792353; eV
thumbnail.jpeg8-Jun-2020/Clean_Surfaces CeZrO2(111)_4x4Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1178.23106099; eV
thumbnail.jpeg8-Jun-2020/DMC_dissociation DMC_adsRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1248.42314084; eV
thumbnail.jpeg8-Jun-2020/DMC_dissociation TSRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1248.20468769; 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 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 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_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.jpeg9-Jun-2020/Methylations MeTDA2_adsRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1336.71142080; eV
thumbnail.jpeg9-Jun-2020/Methylations MC2_diss+DMCdissRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1375.08827741; eV
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