1. Institute of Chemical Research of Catalonia

Browsing by Author Sciortino, Giuseppe

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Showing results 1 to 20 of 132  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Dec-202300-TpBrCu_NTsSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1886.00944479; Eh
thumbnail.jpeg28-Apr-202300_Int1_NiSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3200.75492642; Eh
thumbnail.jpeg25-Dec-202301-Sub_1Ph_EnyneSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-385.825947887; Eh
thumbnail.jpeg28-Apr-202301_TS12_NiSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP6-31G(D,P) SDD GEN-3200.72244003; Eh
thumbnail.jpeg25-Dec-202302-TS12_1Ph_proAz-TS-F-bkSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2271.86024937; Eh
thumbnail.jpeg28-Apr-202302_Int2_NiSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3200.75294076; Eh
thumbnail.jpeg25-Dec-202303-TS12_1Ph_proAz-TS-FSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D,P) GEN-2271.85192885; Eh
thumbnail.jpeg28-Apr-202303_Int2i_NiSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3200.74466674; Eh
thumbnail.jpeg25-Dec-202304-TS12_1Ph_proAz-TS-F-fwSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2271.88877135; Eh
thumbnail.jpeg28-Apr-202304_TS23i_NiSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P) SDD GEN-3200.73756127; Eh
thumbnail.jpeg25-Dec-202305-TS12_1Ph_proAz-TS-F-fw_singlet_Int3-C2Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-2271.91412548; Eh
thumbnail.jpeg28-Apr-202305_Int3i_NiSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3012.14408341; Eh
thumbnail.jpeg25-Dec-202306-MECP_Az_1Ph_singlet-freqSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GENECP-2271.87343686; Eh
thumbnail.jpeg28-Apr-202306_Int1-C_CuSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3084.08953117; Eh
thumbnail.jpeg25-Dec-202307-MECP_Az_1Ph_triplet-freqSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D,P) GENECP-2271.87343688; Eh
thumbnail.jpeg28-Apr-202307_Int4-C_CuSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3387.94619062; Eh
thumbnail.jpeg25-Dec-202308-MECP_Az_1Ph_singlet-fw-F2-C-FSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-2271.88924733; Eh
thumbnail.jpeg28-Apr-202308_TS45-C_CuSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P) SDD GEN-3387.93449257; Eh
thumbnail.jpeg25-Dec-202309-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_SSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D,P) GEN-2271.86346463; Eh
thumbnail.jpeg28-Apr-202309_Int5-C_CuSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P) SDD GEN-3387.94235858; Eh
Showing results 1 to 20 of 132  next >