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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din4_x2_c2_e_v2/Co_S_din4_x2_c2_e_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.22448127; eV
	16-Feb-2023	/M_S_din4_x2_c2_e_v2/Cd_S_din4_x2_c2_e_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-592.86472230; eV
	16-Feb-2023	/M_S_din4_x2_c2_e/Pd_S_din4_x2_c2_e rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-605.12382787; eV
	16-Feb-2023	/M_S_din4_x2_c2_c/Zn_S_din4_x2_c2_c rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-602.91122584; eV
	26-Aug-2024	geom37_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9096618; Eh
	26-Aug-2024	geom74_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5833719; Eh
	26-Aug-2024	geom23_ee_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6616.2287124; Eh
	26-Aug-2024	geom49_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9051986; Eh
	25-Jun-2024	/Intermediates/Au/110 C3H6S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-274.61819090; eV
	25-Jun-2024	/Intermediates/Pd/110 C4H8_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-422.08380938; eV

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