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.jpeg14-Aug-2024Gd3+@C60Cui, ChengxingGaussian; 16; EM64L-G16RevA.03Geometry optimization MinimumUM062X6-31G(D,P) SDD GENECP-3050.15205333; Eh
thumbnail.jpeg14-Aug-2024La3+@C60Cui, ChengxingGaussian; 16; EM64L-G16RevA.03Geometry optimization MinimumRM062X6-31G(D,P) SDD GENECP-2719.91179125; Eh
thumbnail.jpeg14-Aug-2024Gd@C60Cui, ChengxingGaussian; 16; EM64L-G16RevA.03Geometry optimization MinimumUM062X6-31G(D,P) SDD GENECP-3051.17571781; Eh
thumbnail.jpeg8-Nov-202455-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2174.13776125; 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-202467-Rh2-Ac4-C-Ph-CO2EtSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) LANL2DZ GEN-1670.72790035; Eh
thumbnail.jpeg8-Nov-202466-Rh2-Ac4-CHCO2EtSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) LANL2DZ GEN-1439.62660272; Eh
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