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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_subsurface py-hfo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1391.22281248; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_subsurface py-geo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-837.26896401; eV
	29-Sep-2025	/Single-points/r2SCAN-111kp/Pristine h2o-dis-tio2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only	Single point	DFT	-	-1305.51938688; eV
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_094 disp_094	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60669274; eV
	20-Jun-2025	/Mn_proj/Molecules/HOBr/phonopy/disp_002 disp_002	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-323.86374524; eV
	20-Jun-2025	/Mn_proj/Molecules/HOBr/phonopy/disp_001 disp_001	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-323.22092319; eV
	20-Jun-2025	/Mn_proj/Molecules/HOBr/phonopy/disp_010 disp_010	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-323.31547639; eV
	20-Jun-2025	/Mn_proj/Molecules/HOBr HOBr	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-284.97463702; eV
	29-Sep-2025	/Single-points/r2SCAN-111kp/Pristine na-o-zro2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only	Single point	DFT	-	-1904.05028730; eV
	29-Sep-2025	/Single-points/r2SCAN-111kp/Pristine na-o-hfo2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only	Single point	DFT	-	-2853.15509073; eV

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