1. Institute of Chemical Research of Catalonia

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Showing results 21521 to 21540 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Oct-2016/Initiation_Insertion/TS1 TS1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1500.82494677; Eh
thumbnail.jpeg17-Oct-2016/Initiation_Insertion/TS1/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1500.89568766; Eh
thumbnail.jpeg17-Oct-2016/Initiation_Insertion/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1689.38236198; Eh
thumbnail.jpeg17-Oct-2016/Initiation_Insertion/TS2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1689.43578948; Eh
thumbnail.jpeg17-Oct-2016/Initiation_Insertion/TS3 TS3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1689.36764585; Eh
thumbnail.jpeg17-Oct-2016/Initiation_Insertion/TS3/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1689.42346906; Eh
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₄O₅ InPd₂-In₄O₅-conf1Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--486.05341011; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₄O₅ InPd₂-In₄O₅-conf2Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--487.20187034; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₄O₅ InPd₂-In₄O₅-conf3Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--486.35694584; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₄O₅ InPd₂-In₄O₅-conf4Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--485.70993074; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₆O₇ InPd₂-In₆O₇-conf1Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--507.08427443; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₆O₇ InPd₂-In₆O₇-conf2Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--507.03945261; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₆O₇ InPd₂-In₆O₇-conf3Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--505.15062194; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₆O₇ InPd₂-In₆O₇-conf4Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--506.89336432; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₈O₁₀ InPd₂-In₈O₁₀-conf1Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--531.88485272; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₈O₁₀ InPd₂-In₈O₁₀-conf2Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--530.97999920; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₈O₁₀ InPd₂-In₈O₁₀-conf3Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--532.72249627; eV
thumbnail.jpeg2-May-2023/InPd₂-InOₓ/InPd₂-In₈O₁₀ InPd₂-In₈O₁₀-conf4Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--531.52414695; eV
thumbnail.jpeg4-Feb-2021/input Au-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--12.88010560; eV
thumbnail.jpeg5-May-2021/input Cs-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1.69466370; eV
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