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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Feb-2026	/Interfaces-MLIP/DFT-single-points/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-30vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-726.16846690; eV
	2-Feb-2026	/Interfaces-MLIP/DFT-single-points/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-29vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-737.59830278; eV
	2-Feb-2026	/Interfaces-MLIP/DFT-single-points/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-28vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-745.95544301; eV
	2-Feb-2026	/Interfaces-MLIP/DFT-single-points/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-31vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-718.95563488; eV
	2-Feb-2026	/Interfaces-MLIP/DFT-single-points/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-32vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-709.48463999; eV
	19-Mar-2026	/PMoW P01Mo04W05O34-1H-iso-304	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.53987035; Eh
	19-Mar-2026	/PMoW P01Mo03W06O34-1H-iso-51	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.60287030; Eh
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine na-m-sio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-929.76619553; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine na-m-geo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-775.92525291; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-a-iro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-854.83017401; eV

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