1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Jun-2020/MC1_to_BC MC1_adsRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1336.04907088; eV
thumbnail.jpeg8-May-2017Ru-1-09García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexImproved Dimer Method---364.16904866; eV
thumbnail.jpeg8-May-2017Ru-34225García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---373.09137266; eV
thumbnail.jpeg8-Nov-2018/water/complexes aq-shaucl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1915.4278525; Eh
thumbnail.jpeg29-Feb-2016Int2a3-cis-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.39328971; Eh
thumbnail.jpeg8-Nov-2018/water/complexes aq-shincl2Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1321.2270466; Eh
thumbnail.jpeg8-May-2017Ru-1-07García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexImproved Dimer Method---364.06983697; eV
thumbnail.jpeg8-May-2017Pt-5-19García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---313.88711262; eV
thumbnail.jpeg8-May-2017Pt-5-16García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---314.96878829; eV
thumbnail.jpeg8-Nov-2018/water/complexes aq-shhgi2Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-575.4735614; Eh
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