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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Sep-2023	/Adsorptions/Cu₂-Zn₅ZrOx H₂-Cu₂-Zn₅ZrOx	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1728.55410920; eV
	5-Sep-2023	/Adsorptions/Cu₂-Zn₅ZrOx CO-Cu₂-Zn₅ZrOx	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1736.48786956; eV
	5-Sep-2023	/Adsorptions/Cu₂-Zn₅ZrOx CO₂-Cu₂-Zn₅ZrOx	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1744.82662628; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_185 disp_185	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61131505; eV
	26-Aug-2024	geom119_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3452649; Eh
	25-Jun-2024	/Intermediates/Ag/100 C4H8O2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-202.63181387; eV
	25-Jun-2024	/Intermediates/Cu/100 C6H6S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-248.76137952; eV
	25-Jun-2024	/Intermediates/Cd/10m11 CH4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/BP86/Mo H2O	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Os/0001 O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 56111-56120 of 104126 (Search time: 0.032 seconds).