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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Cu/110 C4H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-308.72939758; eV
	25-Jun-2024	/Intermediates/Ni/110 C2H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-410.16562509; eV
	25-Jun-2024	/Intermediates/Ru/10m10 HS_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pd/111 C2H4O	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ni/110 C3H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-426.89274486; eV
	6-Sep-2024	/BP86/V V10O28-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Nov-2023	dropcast_packing	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP; TZP	-1612.300418; eV
	6-Nov-2023	x-ray_packing	Nicaso, Marco	AMS; 2021.101; r94406	Single point	BP86	DZP; TZP	-1570.956042; eV
	30-Nov-2022	/Lattice-incorporations/Subsurface t-ZnZrOx-subsurf_s3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-436.50301698; eV
	30-Nov-2022	/Lattice-incorporations/Subsurface t-ZnZrOx-subsurf_s4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-435.14094445; eV

Results 42271-42280 of 103542 (Search time: 0.023 seconds).