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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/BM_dataset/plastics/gas PPit	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-256.25239953; eV
	16-Jan-2026	/BM_dataset/plastics/gas PET	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-334.81520255; eV
	16-Jan-2026	/BM_dataset/biomass/ru mol5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-889.63185704; eV
	16-Jan-2026	/BM_dataset/plastics/gas PE	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-206.61948565; eV
	14-Jun-2024	/Au25_clusters/Au25 Au23Ag2s_00-tc	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	19-Mar-2026	/PW P02W05O23-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.84550047; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_220 disp_220	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61998925; eV
	6-Sep-2024	/BP86/W W01O06-6H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	7-Mar-2024	SP_pm4Cb1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-463.5502962; Eh
	7-Mar-2024	A18	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ GENECP*	-516.376525313; Eh

Results 52741-52750 of 104124 (Search time: 0.03 seconds).