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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-May-2023/Bulks InPd₂Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexSingle pointDFT--58.01541968; eV
thumbnail.jpeg2-May-2023/Bulks In₂O₃Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--446.22482953; eV
Login required5-Sep-2023/Bulks m-ZrO₂Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--115.11541920; eV
thumbnail.jpeg2-May-2023/Bulks m-ZrO₂Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--446.22482953; eV
thumbnail.jpeg1-May-2023/Bulks Ni-bulkMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--23.48464698; eV
Login required5-Sep-2023/Bulks PdMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--20.85708658; eV
thumbnail.jpeg5-Apr-2023/Bulks PdMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--20.85708658; eV
thumbnail.jpeg1-May-2023/Bulks r-TiO₂-bulkMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--49.26207603; eV
thumbnail.jpeg1-May-2023/Bulks Ru-bulkMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--19.63396922; eV
Login required5-Sep-2023/Bulks ZnMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--2.22415052; eV
Login required5-Sep-2023/Bulks Zn8Cu5Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--115.49564759; eV
Login required5-Feb-2024/Bulks ZnCuMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--5.01724480; eV
Login required5-Sep-2023/Bulks ZnOMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--17.85894397; eV
Login required5-Sep-2023/Bulks ZnPdMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--7.43684358; eV
thumbnail.jpeg18-Feb-2021/Butanone CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.538240126; Eh
thumbnail.jpeg18-Feb-2021/Butanone CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-188.578652590; Eh
thumbnail.jpeg18-Feb-2021/Butanone PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-422.138135111; Eh
thumbnail.jpeg18-Feb-2021/Butanone PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-248.262727042; Eh
thumbnail.jpeg18-Feb-2021/Butanone Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.505040352; Eh
thumbnail.jpeg18-Feb-2021/Butanone Reactive_ComplexGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.405982403; Eh