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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Mar-2018L5b_S1_DMM_olefin_endo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3758.98947750; Eh
thumbnail.jpeg23-Mar-2018L5b_S1_DMM_olefin_endo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3759.00816368; Eh
thumbnail.jpeg23-Mar-2018L5b_S1_DMM_olefin_exo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3758.99541755; Eh
thumbnail.jpeg23-Mar-2018L5b_S1_DMM_olefin_exo_transBiosca, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--
thumbnail.jpeg23-Mar-2018L5b_S2_NH3_TS_exo_S_transBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-2974.37737255; Eh
thumbnail.jpeg23-Mar-2018L5b_S2_NH3_TS_exo_transBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-2974.37229749; Eh
thumbnail.jpeg23-Mar-2018L5b_S1_allyl_exo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3263.20573294; Eh
thumbnail.jpeg23-Mar-2018L5b_S1_allyl_endo_SBiosca, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*; lanl2dz-3263.20650181; Eh
thumbnail.jpeg23-Mar-2018L5b_S2_NH3_TS_exo_SBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-2974.37890471; Eh
thumbnail.jpeg23-Mar-2018L5b_S2_NH3_TS_endoBiosca, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31G*; lanl2dz-2974.37093754; Eh
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