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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-Hubbard 4O-doped-Ni(100)-3x3-COOH-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-261.17197582; eV
	19-Jan-2022	/benchmark-Hubbard 4O-doped-Ni(100)-3x3-COOH-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-419.93403598; eV
	19-Jan-2022	/benchmark-Hubbard 2O-doped-Ni(100)-3x3-C-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-299.41253825; eV
	19-Jan-2022	/benchmark-Hubbard 2O-doped-Ni(100)-3x3-C-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-390.30241123; eV
	27-Jul-2021	Ta10O28_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-13.29731154; Eh
	27-Jul-2021	TaO3_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.29054807; Eh
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-het-a-b-tio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1545.90900990; eV
	27-Jul-2021	Ta16O49_7H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-23.43534686; Eh
	27-Jul-2021	Ta16O49_8H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-23.44503041; Eh
	27-Jul-2021	Ta5O16_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.52447456; Eh

Results 57341-57350 of 104126 (Search time: 0.036 seconds).