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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-OHMorales-Vidal, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPSDD 6-31G** 6-31+G* GEN-3081.83242876; Eh
thumbnail.jpeg26-Dec-2022/Redox LCu2AHFIP_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-2708.9265064; Eh
thumbnail.jpeg26-Dec-2022/Redox LCu2HFIP2_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-2849.2147619; Eh
thumbnail.jpeg26-Dec-2022/Redox A_s2_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-649.1415457; Eh
thumbnail.jpeg13-Sep-2023fecl2-H2eta1_vacuumMorán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUB3LYP6-31+G* SDD GENECP-1045.23427025; Eh
thumbnail.jpeg13-Sep-2023cunh33-H2eta1_vacuumMorán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUB3LYP6-31+G* SDD GENECP-367.653479072; Eh
thumbnail.jpeg13-Sep-2023cunh33-H2eta1_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+G* SDD GENECP-367.972159627; Eh
thumbnail.jpeg13-Sep-2023fecl2-H2eta1_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+G* SDD GENECP-1045.39428888; Eh
thumbnail.jpeg25-Dec-202338-TS12_1Ph_proAz-C2-ROT-TS-fwSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2271.88504941; Eh
thumbnail.jpeg25-Dec-202311-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_SSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2271.93237020; Eh
Results 1351-1360 of 1468 (Search time: 0.003 seconds).