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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/Ovac_surface h2o-ads-in2o3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.47846029; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface-pristine-like h2o-ads-t-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1466.69866959; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface h2o-ads-geo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-766.25458236; eV
	19-Mar-2026	/PMoW P01Mo03W06O34-2H-iso-241996	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.63858401; Eh
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface h2o-ads-hfo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1327.97117403; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface na-m-sro	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-375.07101428; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface na-m-cao	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-398.42204396; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_021 disp_021	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62779050; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_008 disp_008	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.62604237; eV
	20-Jun-2025	/Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_020 disp_020	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-180.61948571; eV

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