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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Oct-2023Zr6-TS1-intra-primaSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4483.45948438; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS1-intra-prima_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-4484.7455364; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS1-inter-prima_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-4561.2315667; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS1-inter_TZSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P) GEN-4561.2262938; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS1-interSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4559.91193548; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS1-inter-primaSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4559.91852974; Eh
thumbnail.jpeg11-Oct-2023Zr6-PminusSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4047.47145428; Eh
thumbnail.jpeg11-Oct-2023Zr6-PplusSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4048.36718417; Eh
thumbnail.jpeg11-Oct-2023Zr6-PSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4047.94168989; Eh
thumbnail.jpeg11-Oct-2023Zr6-TS2Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4559.91259897; Eh
Results 1-10 of 44 (Search time: 0.001 seconds).