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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group3S/ir/111 ir-4aS4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-487.05958121; eV
	26-Aug-2024	geom18_nox2_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1564.2250792; Eh
	26-Aug-2024	geom65_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5779531; Eh
	16-Jan-2026	/FG_dataset/group3S/ir/111 ir-4aS6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-487.16611239; eV
	16-Jan-2026	/FG_dataset/amidines/ag/111 ag-4aZl-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-215.11625170; eV
	16-Jan-2026	/FG_dataset/group3S/ir/111 ir-4aS5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-487.07638929; eV
	19-Mar-2026	/PW P01W11O39-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.89487340; Eh
	19-Mar-2026	/PW P01W00O04-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.72047967; Eh
	19-Mar-2026	/Adsorptions/FF FF-Ag(211)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-319.37157190; eV
	19-Mar-2026	/Adsorptions/FF frq-FF-Ag(111)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-258.85305742; eV

Results 56721-56730 of 104126 (Search time: 0.034 seconds).