1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-May-2023/Energy-profiles/a-TiO₂-1vac a-HMF_2OHMorales-Vidal, Jordivasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complexGeometry optimizationDFT--1258.21820523; eV
thumbnail.jpeg1-May-2023/Energy-profiles/r-TiO₂-1vac r-HMFMorales-Vidal, Jordivasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complexGeometry optimizationDFT--2030.34066286; eV
thumbnail.jpeg1-May-2023/Energy-profiles/r-TiO₂-prist r-DFF_2OHMorales-Vidal, Jordivasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complexGeometry optimizationDFT--2037.63754005; eV
thumbnail.jpeg1-May-2023/Energy-profiles/a-TiO₂-1vac a-MFMorales-Vidal, Jordivasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complexGeometry optimizationDFT--1244.82107220; eV
thumbnail.jpeg29-Jan-2024V_Int3_LigGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024V_Int2_LigGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024V_Int4_LigGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024V_Int3_LigGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg28-Apr-202328_Int3i-C_NiCuSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-6284.75925903; Eh
thumbnail.jpeg28-Apr-202329_TS34i-C_NiCuSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRB3LYP6-31G(D,P) SDD GEN-6284.74358678; Eh
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