1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Aug-2024teoaSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XDCC-PVDZ GEN-517.930267055; Eh
thumbnail.jpeg8-Nov-202404-TpBrCF3_2Ag-Int-IISciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3393.89978113; Eh
thumbnail.jpeg8-Nov-202405-TpBrCF3Ag-Int-IIISciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3325.03638788; Eh
thumbnail.jpeg8-Nov-202407-TpF27-TS-II-IIISciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-4710.09997360; Eh
thumbnail.jpeg8-Nov-202408-TpF27-Int-IISciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4710.10426820; Eh
thumbnail.jpeg8-Nov-202406-TpF27-Int-ISciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4710.14324827; Eh
thumbnail.jpeg8-Nov-202446-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3486.20599587; Eh
thumbnail.jpeg8-Nov-202445-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Ethoxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3486.17807205; Eh
thumbnail.jpeg8-Nov-202447-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_TSSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3486.17883619; Eh
thumbnail.jpeg29-Aug-2024/NF-BM NF-BM-CompTolbatov, IogannGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVTZ-1786.21073709; Eh
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