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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/vacuum/complexes omeznch3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-382.207119283; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3cf3-och2ch3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-532.197538320; Eh
thumbnail.jpeg8-Nov-2018/water/complexes aq-sime3mno3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-739.2871377; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3cf3-och3-ts_6311+Gd180Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-492.868830967; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes omewco5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-749.128024273; Eh
thumbnail.jpeg8-Nov-2018/water/complexes aq-sime3kBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-437.6092217; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3cf3-cf3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-715.439410774; Eh
thumbnail.jpeg8-Nov-2018/water/complexes aq-sime3ircoph32Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1313.4027292; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes ometicl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-1554.33053131; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_6311dp TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-712.519524070; Eh
Results 1-10 of 6954 (Search time: 0.002 seconds).