1. Institute of Chemical Research of Catalonia

Browsing by Author Sciortino, Giuseppe

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Showing results 1 to 20 of 233  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Nov-202400-TpBrCF3_2Ag_CHCO2EtSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3214.56317628; Eh
thumbnail.jpeg8-Nov-202400-TpBrCF3Ag-THFSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3140.64005270; Eh
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.jpeg8-Nov-202401-TpBrCF3_2Ag_CHCF3Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3284.37224078; Eh
thumbnail.jpeg8-Nov-202401-TpBrCF3AgSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2908.13203325; Eh
thumbnail.jpeg28-Apr-202301_TS12_NiSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP6-31G(D,P) SDD GEN-3200.72244003; Eh
thumbnail.jpeg8-Nov-202402-PropaneSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-119.160636794; 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.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.jpeg8-Nov-202403-TpBrCF3_2AgSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2908.13217373; 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.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.jpeg8-Nov-202404-CO2EtProdPrimSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-425.686594117; 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.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
Showing results 1 to 20 of 233  next >