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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required28-Aug-2025/Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i06a_3Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--472.57325063; eV
Login required28-Aug-2025/Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i02Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--483.28180463; eV
Login required28-Aug-2025/Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i02Ritopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--457.79958783; eV
Login required28-Aug-2025/In-models/Bulks-In-incorporation/ZrO2 t-InZrOₓRitopecki, Milicavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--674.08403916; eV
thumbnail.jpeg23-Oct-2025re-bpy-3co-OOred-2e_M2Solé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1065.31916920; Eh
thumbnail.jpeg23-Oct-2025re-bpy-3co-SOO-2e_M1Solé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1463.54922912; Eh
thumbnail.jpeg23-Oct-2025re-bpy-3co-SOOred-2e_M2Solé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1463.62245565; Eh
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