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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-May-2016/optimised_half_capsules SBSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-29.63177915; Eh
thumbnail.jpeg31-Jan-2017Optimization_and_Frequencies_part_1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-4259.64360019; Eh
thumbnail.jpeg31-Jan-2017Optimization_and_Frequencies_part_2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-4259.64360059; Eh
thumbnail.jpeg26-Sep-2016/organic 2H2OBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d)-152.749167364; Eh
thumbnail.jpeg26-Sep-2016/organic benzeneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d)-232.071401356; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_a 1aBandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-
thumbnail.jpeg26-Oct-2017/Organic_path_a 1a_Bandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.05149871; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_a 2aBandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.15348850; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_a 2a_Bandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.15547296; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_a TSaBandeira, NunoADF; 2013; 01TSDFTDZP-4.02814516; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_a TSa_Bandeira, NunoADF; 2013; 01TSDFTDZP-4.02771758; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_b 1bBandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.04401733; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_b 1b_Bandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.05331892; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_b 2bBandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.15845512; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_b 2b_Bandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.14947249; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_b TSbBandeira, NunoADF; 2013; 01TSDFTDZP-4.02593799; Eh
thumbnail.jpeg26-Oct-2017/Organic_path_b TSb_Bandeira, NunoADF; 2013; 01TSDFTDZP-4.02207163; Eh
thumbnail.jpeg29-Oct-2019orig_epoxideGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G(D,P)-462.300782036; Eh
thumbnail.jpeg11-Feb-2019Os-0000García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--518.61939974; eV
thumbnail.jpeg21-Jun-2017Os-0011García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---526.35897338; eV