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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	/Single-points/r2SCAN-111kp/Ovac_subsurface py-ceo2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only	Single point	DFT	-	-694.26401365; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine co-sio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-944.10299603; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine nh3-in2o3	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1138.70044468; eV
	29-Sep-2025	/Single-points/r2SCAN-111kp/Ovac_surface-pristine-like cl-m-hfo2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only	Single point	DFT	-	-2846.65427122; eV
	29-Sep-2025	/Single-points/HSE-13-111kp/Ovac_subsurface h2-hom-b-a-tio2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-1425.81010090; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface-pristine-like na-m-m-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1946.90973085; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-m-iro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-857.01847285; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface h2o-dis-cao	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-413.76034149; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-o-t-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1454.71005286; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-o-sno2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-732.06500097; eV

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