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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/AsW As00W03O10-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.31343107; Eh
	16-Jan-2026	/FG_dataset/group2/cu/111 cu-1211-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-193.90949478; eV
	16-Jan-2026	/FG_dataset/amidines/gas 4aZ6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.82432836; eV
	26-Dec-2022	/other_bases/TEA TEA-proR-3	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2803.94017633; Eh
	25-Jun-2024	/Intermediates/Rh/110 H_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/PTaW P01Ta01W11O40-0H-iso-3265920	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.28020526; Eh
	7-Jun-2024	/Reactivity sphere25-1-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ir/110 C2H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	26-Dec-2022	/other_bases/TEA TEA-proR-3_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8380245; Eh
	25-Jun-2024	/Intermediates/Pt/110 HN	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 31461-31470 of 104512 (Search time: 0.018 seconds).