1. Institute of Chemical Research of Catalonia

Browsing by Author Morandi, Santiago

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Showing results 1 to 20 of 2922  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/gas mol1Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--266.62033150; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/gas mol2Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--266.58212823; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/gas mol3Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--153.60185890; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/gas mol4Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--168.67433720; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/gas mol5Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--162.19930716; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/metal_surfaces ni-0000Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--429.51813188; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/metal_surfaces ru-0000Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--725.44007950; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ni mol1Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--699.00318364; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ni mol2Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--698.48954354; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ni mol3Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--585.90651545; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ni mol4Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--600.11030778; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ni mol5Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--593.31592192; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ru mol1Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--995.70888905; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ru mol2Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--995.17444968; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ru mol3Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--882.45546818; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ru mol4Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--896.61308428; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/biomass/ru mol5Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--889.63185704; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/plastics/gas PEMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--206.61948565; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/plastics/gas PETMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--334.81520255; eV
thumbnail.jpeg11-Oct-2022/BM_dataset/plastics/gas PPitMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--256.25239953; eV
Showing results 1 to 20 of 2922  next >