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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/phonopy/disp_039 disp_039	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-38.19824418; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/phonopy/disp_029 disp_029	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-38.20109802; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/phonopy/disp_042 disp_042	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-38.20173969; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/phonopy/disp_001 disp_001	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-38.19974110; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like cl-o-iro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-847.46197659; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like cl-o-ruo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-893.08294237; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like cl-o-sro	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-381.29386377; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like cl-o-bao	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-374.04500776; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like cl-o-cao	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-404.14065521; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine na-o-c-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-819.67102758; eV

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