Browsing by Author Solé-Daura, Albert

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Dec-2020TS_MPS-Zr(OO)Zr-dimerSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4303.10441391; Eh
thumbnail.jpeg31-Dec-2020TS_MPS-Zr(OOH)-monomerSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2562.19978177; Eh
thumbnail.jpeg28-Dec-2020TS_O-transfer-CyH_(TS-3C)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.07482410; Eh
thumbnail.jpeg28-Dec-2020TS_O-transfer-CyH_dimer_Zr(OO)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3867.99627137; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-carvone_1-2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2357.14385883; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-carvone_7-8Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2357.14805484; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_(TS-3B)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.09824905; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_dimer-Zr(OOH)(OH)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3944.43214264; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_protonated_(TS-2BH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.55598544; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyOctSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2205.71625126; Eh
thumbnail.jpeg28-Dec-2020TS_Ob-transfer-CyH_(TS-3Bbeta)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.07668228; Eh
thumbnail.jpeg28-Dec-2020TS_Ob-transfer-CyH_dimer_Zr(OOH)(OH)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3944.43121695; Eh
thumbnail.jpeg21-Oct-2020TSaldSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg25-Jun-2018V-oxo_1e_distortedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.59944698; Eh
thumbnail.jpeg22-Oct-2018V-oxo_1e_distorted_re-optSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p)-4815.59945169; Eh
thumbnail.jpeg25-Jun-2018V-oxo_1e_symSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.59005707; Eh
thumbnail.jpeg25-Jun-2018V-oxo_2e_dist_tripletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.68408576; Eh
thumbnail.jpeg25-Jun-2018V-oxo_2e_sym_singletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4815.66573557; Eh
thumbnail.jpeg25-Jun-2018V-oxo_2e_sym_tripletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.66532844; Eh
thumbnail.jpeg25-Jun-2018V-oxo_fully-oxSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4815.48384800; Eh