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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d2/Ru_sq_C5S2_d2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-639.03886877; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d2/Zn_sq_C5S2_d2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-631.75683663; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_s1/Ag_sq_C5S2_s1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-631.86328787; eV
	6-Feb-2025	/Ru(tda)_edp2/anchoring/4H_O_Ru/CH_pi 4H_O-Ru_L1_CH-pi	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP; TZP	-2075.356838; eV
	24-Apr-2020	Pd111_co_rel	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-210.00094406; eV
	13-Sep-2023	cunh33-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G SDD GENECP*	-367.972159627; Eh
	13-Sep-2023	pdph3-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-472.269976; Eh
	25-Jun-2024	/Intermediates/Ni/110 C4H8S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-441.28685289; eV
	13-Jun-2024	IP_Cl_N	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-5430.654764679; Eh
	25-Jun-2024	/Intermediates/Au/110 C4H9N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

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