1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Aug-2024C60CPH-65-Gd3+-TSCui, ChengxingGaussian; 16; EM64L-G16RevA.03Geometry optimization TSUM062X6-31G(D,P) SDD GENECP-3244.20036542; Eh
thumbnail.jpeg8-Nov-202469-Rh2-Ac4-CHCF3Sciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) LANL2DZ GEN-1509.44769548; Eh
thumbnail.jpeg8-Nov-202448-TpF27_Ag_C-Ph-CO2Et_CH4_Ethoxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4802.40648299; Eh
thumbnail.jpeg8-Nov-202450-TpF27_Ag_C-Ph-CO2Et_CH4_Oxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4802.40531987; Eh
thumbnail.jpeg8-Nov-202449-k2-TpF27Ag_C-Ph-CO2Et_CH4_Ethoxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4802.38117110; Eh
thumbnail.jpeg8-Nov-202451-TpF27_Ag_C-Ph-CO2Et_CH4_Oxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4802.37967504; Eh
thumbnail.jpeg8-Nov-202413-TSSec-EthOxyASciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73967995; Eh
thumbnail.jpeg8-Nov-202414-TSSec-EthOxyBSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.74059430; Eh
thumbnail.jpeg8-Nov-202415-CH4Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-40.5231404092; Eh
thumbnail.jpeg29-Aug-2024/NF-SOL NF-SOL-TS2Tolbatov, IogannGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYPCC-PVTZ-1209.51169835; Eh
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