1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Nov-202483-Rh2-Ac4-CHCF3-CH4_TSSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization StructureRB3LYP6-31G(D,P) LANL2DZ GEN-1549.96795377; Eh
thumbnail.jpeg8-Nov-202401-TpBrCF3AgSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2908.13203325; Eh
thumbnail.jpeg12-Aug-2024/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CO optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--451.86780014; eV
thumbnail.jpeg12-Aug-2024/Ni_F_Ni_1/111_001/3_layer/adsorption/slab NiSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--183.95462050; eV
thumbnail.jpeg8-Nov-202462-TpF27_Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-5437.14472710; Eh
thumbnail.jpeg8-Nov-202461-k2-TpF27Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-5437.12434527; Eh
thumbnail.jpeg8-Nov-202463-TpF27_Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-5437.12612632; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W04O13-2HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg6-Sep-2024/M06L/W W05O19-1HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg8-Nov-202464-TpBr_3Ag_CHCF3_CH4_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1378.12409095; Eh
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