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.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.jpeg8-Nov-202464-TpBr_3Ag_CHCF3_CH4_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1378.12409095; Eh
thumbnail.jpeg8-Nov-202465-TpBr_3Ag_CHCF3_CH4_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-1378.12270324; Eh
thumbnail.jpeg8-Nov-202466-Rh2-Ac4-CHCO2EtSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) LANL2DZ GEN-1439.62660272; Eh
thumbnail.jpeg8-Nov-202432-TpBrCF3_2Ag_CHCO2Et_CH4_Ethoxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3255.09590648; Eh
thumbnail.jpeg8-Nov-202433-TpBrCF3_2Ag_CHCO2Et_CH4_Ethoxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3255.09367914; Eh
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