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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Oct-2017pom2_3Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14416347; Eh
thumbnail.jpeg17-Oct-2017pom1_5Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.13259707; Eh
thumbnail.jpeg17-Oct-2017pom2_4Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14558778; Eh
thumbnail.jpeg17-Oct-2017tba_3Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--686.026550534; Eh
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.jpeg28-Dec-2020Zr-OOH_protonated_(BH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1892.90988545; Eh
thumbnail.jpeg31-Dec-2020TS_MPS-Zr(OOH)-monomerSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2562.19978177; 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_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-2020Zr-peroxo-diprotonated_(CH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1892.90183064; Eh
Results 21-30 of 61 (Search time: 0.0 seconds).