1. Institute of Chemical Research of Catalonia

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Showing results 9090 to 9109 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/100/1H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--299.91740451; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/100/1H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--298.91614523; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/100/1H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--299.05318940; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/100/8H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--327.29681153; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/100/8H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--326.53152601; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/100/8H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--326.82778397; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/111/1H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--333.24847817; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/111/1H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--332.38117010; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/111/1H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--332.74644109; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/111/9H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--362.76641694; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/111/9H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--362.14390715; eV
thumbnail.jpeg23-Jul-2018/cis2butene/Pt/111/9H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--362.74902356; eV
thumbnail.jpeg22-Feb-2020cis_3aGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-736.311098795; Eh
thumbnail.jpeg22-Feb-2020cis_3a_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-736.4879749; Eh
thumbnail.jpeg22-Feb-2020cis_5García, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-582.459850766; Eh
thumbnail.jpeg22-Feb-2020cis_5_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-582.5945572; Eh
thumbnail.jpeg22-Feb-2020cis_6García, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-657.463720412; Eh
thumbnail.jpeg22-Feb-2020cis_6_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-657.6206973; Eh
thumbnail.jpeg29-Feb-2016ClGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D3--15.0283281733; Eh
thumbnail.jpeg9-May-2016Cl-Jover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRPBEPBE--460.167517893; Eh
Showing results 9090 to 9109 of 63196 < previous   next >