1. Institute of Chemical Research of Catalonia

Browsing by Author Garay Ruiz, Diego

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Showing results 41 to 60 of 1030 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Oct-2019a_hemicarbGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G(D,P)-3226.45700511; Eh
thumbnail.jpeg20-Mar-2024A_NGaray Ruiz, DiegoGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPCC-PVTZ-559.6246575; Eh
thumbnail.jpeg20-Mar-2024A_N_NGaray Ruiz, DiegoGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPCC-PVTZ-773.5355923; Eh
thumbnail.jpeg20-Mar-2024A_N_N_WGaray Ruiz, DiegoGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPCC-PVTZ-850.0197495; Eh
thumbnail.jpeg20-Mar-2024A_N_WGaray Ruiz, DiegoGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPCC-PVTZ-636.1000272; Eh
thumbnail.jpeg20-Mar-2024A_N_W_WGaray Ruiz, DiegoGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPCC-PVTZ-712.5825696; Eh
thumbnail.jpeg20-Mar-2024A_WGaray Ruiz, DiegoGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPCC-PVTZ-422.1883047; Eh
thumbnail.jpeg20-Mar-2024A_W_WGaray Ruiz, DiegoGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPCC-PVTZ-498.6634214; Eh
thumbnail.jpeg18-Feb-2021/Acetone CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.537899828; Eh
thumbnail.jpeg18-Feb-2021/Acetone CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-188.578066833; Eh
thumbnail.jpeg18-Feb-2021/Acetone PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-422.137855509; Eh
thumbnail.jpeg18-Feb-2021/Acetone PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-248.262686311; Eh
thumbnail.jpeg18-Feb-2021/Acetone Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.504935797; Eh
thumbnail.jpeg18-Feb-2021/Acetone Reactive_ComplexGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.405620432; Eh
thumbnail.jpeg18-Feb-2021/Acetone tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-233.679327457; Eh
thumbnail.jpeg18-Feb-2021/Acetone TS_DecompGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.516738538; Eh
thumbnail.jpeg18-Feb-2021/Acetone TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.361812368; Eh
thumbnail.jpeg18-Feb-2021/Acetone TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.495628430; Eh
thumbnail.jpeg18-Feb-2021/Acetonitrile CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.537048858; Eh
thumbnail.jpeg18-Feb-2021/Acetonitrile CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-188.576997881; Eh
Showing results 41 to 60 of 1030 < previous   next >