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Showing results 8884 to 8903 of 62999 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Feb-2024ch3nhc_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-249.555691452; Eh
thumbnail.jpeg26-Feb-2024ch3nhc_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-249.547611411; Eh
thumbnail.jpeg26-Feb-2024ch3o-_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-115.272468851; Eh
thumbnail.jpeg26-Feb-2024ch3o-_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-115.238414006; Eh
Login required29-Jan-2024CH3OHGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg26-Feb-2024ch3oTf-ch3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-1041.49470916; Eh
thumbnail.jpeg26-Feb-2024ch3oTf-co-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-1114.84946286; Eh
thumbnail.jpeg26-Feb-2024ch3oTf-h-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-1002.18579020; Eh
thumbnail.jpeg26-Feb-2024ch3oTf-o-ts_6311+Gd8Morán, LucíaGaussian; 16; AM64L-G16RevA.03Single point Structure-6-311+G(D)-1076.86395666; Eh
thumbnail.jpeg26-Feb-2024ch3oTf-s-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-1399.94380982; Eh
thumbnail.jpeg26-Feb-2024ch3oTf-sime3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-1410.91551511; Eh
thumbnail.jpeg26-Feb-2024ch3pcl3-br-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G* GENECP-1775.17296070; Eh
thumbnail.jpeg26-Feb-2024ch3pcl3-c6h5-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D)-1993.62996037; Eh
thumbnail.jpeg26-Feb-2024ch3pcl3-cooch3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-1990.45775314; Eh
thumbnail.jpeg26-Feb-2024ch3pcl3-hcoo-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-2026.33720986; Eh
thumbnail.jpeg26-Feb-2024ch3pcl3-i-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G* GENECP-1773.39731748; Eh
thumbnail.jpeg26-Feb-2024ch3pcl3-nh3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-1818.39915513; Eh
thumbnail.jpeg26-Feb-2024ch3pcl3-oTf-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-2723.62550452; Eh
thumbnail.jpeg26-Feb-2024ch3pcl3-ph2-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-2104.53900134; Eh
thumbnail.jpeg26-Feb-2024ch3pcl3_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-1761.83447801; Eh
Showing results 8884 to 8903 of 62999 < previous   next >