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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/TS3 TS3r_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-2883.5118504; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/TS3 TS3s_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-2883.5048972; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/TS3 TS3rPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) LANL2DZ GENECP-2882.58336425; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/TS3 TS3sPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) LANL2DZ GENECP-2882.57410746; Eh
thumbnail.jpeg11-Oct-2022/BM_dataset/plastics/ru PETMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2031.87203107; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/plastics/ru PSMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1906.97640604; eV
thumbnail.jpeg1-Mar-2022Ag-2O-2Ce3-31_35Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--853.91707587; eV
thumbnail.jpeg20-Dec-2022PdCl2_AC_epo2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2025.02729894; eV
thumbnail.jpeg20-Dec-2022PdCl3_AC_epo2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2026.87120416; eV
thumbnail.jpeg1-Mar-2022Ag-3O-2Ce3-30_35Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--853.50164221; eV
Results 44661-44670 of 63315 (Search time: 0.045 seconds).