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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine na-m-a-tio2	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1164.77171536; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine na-m-in2o3	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1120.49620128; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_007 disp_007	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62354171; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/phonopy/disp_019 disp_019	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-38.20374303; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/phonopy/disp_031 disp_031	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-38.19629983; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-a-hfo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1323.46083294; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-a-sno2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-748.97304617; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-a-tio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-969.49600155; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-a-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1213.72852489; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface h2o-dis-b-tio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1555.58283823; eV

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