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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/PTaW P00Ta02W01O11-1H-iso-3	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.11620737; Eh
	24-Apr-2020	Pd111-Bsub-05	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-218.43509353; eV
	19-Mar-2026	/W W12O42-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-18.41307025; Eh
	13-Sep-2023	mosh3_H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1265.63328677; Eh
	26-Aug-2024	geom78_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3420097; Eh
	26-Aug-2024	geom39_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4084042; Eh
	26-Aug-2024	geom12_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9127929; Eh
	25-Jun-2024	/Intermediates/Rh/110 C8H6S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-593.59093591; eV
	25-Jun-2024	/Intermediates/Pd/110 C8H10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-466.71844534; eV
	18-Jun-2024	/Transition_states/Os/0001 2213-1211+1001-alt	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

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