Browsing by Author Biosca, Maria

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Mar-2018L5c_S1_allyl_endo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3263.20247352; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_allyl_exoBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3263.20008855; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_allyl_exo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_olefin_endoBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3758.99774636; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_olefin_endo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3759.00267606; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_olefin_endo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3758.99759602; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_olefin_endo_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3758.99477170; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_olefin_exoBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3758.99872369; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_olefin_exo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_olefin_exo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3758.99905835; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_olefin_exo_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3759.00103219; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_TS_endoBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3758.95966905; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_TS_endo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3758.96202316; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_TS_endo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3758.96401182; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_TS_endo_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3758.96161329; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_TS_exoBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3758.96184958; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_TS_exo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_TS_exo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3758.95952759; Eh
thumbnail.jpeg23-Mar-2018L5c_S1_DMM_TS_exo_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*; lanl2dz-3758.95720645; Eh
thumbnail.jpeg23-Mar-2018L5c_S2_allyl_endoBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-2917.82855234; Eh