1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required20-Jan-2025Me2phen_Cu_H2O_2Pisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-1000.33469887; Eh
thumbnail.jpeg14-Aug-2024C60CPH-65-La3+-IntCui, ChengxingGaussian; 16; EM64L-G16RevA.03Geometry optimization MinimumRM062X6-31G(D,P) SDD GENECP-2913.98791070; Eh
thumbnail.jpeg14-Aug-2024C60CPH-66-Gd3+-TSCui, ChengxingGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUM062X6-31G(D,P) SDD GENECP-3244.22297943; Eh
thumbnail.jpeg8-Nov-202480-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Oxy_Int-ISciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) LANL2DZ GEN-2346.00535394; Eh
thumbnail.jpeg8-Nov-202402-TpBrCF3_2Ag-Int-ISciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3393.93841007; Eh
thumbnail.jpeg8-Nov-202403-TpBrCF3_2Ag-TS_I-IISciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3393.89971039; Eh
thumbnail.jpeg8-Nov-202400-TpBrCF3Ag-THFSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3140.64005270; Eh
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-202456-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4120.94477731; Eh
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