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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Nov-2022	/O-Cl_stability Cu80O38Cl2-03	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-523.87293922; eV
	26-Aug-2024	geom56_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4593595; Eh
	26-Aug-2024	geom103_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4027134; Eh
	26-Aug-2024	geom164_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.782913; Eh
	26-Aug-2024	geom27_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5877781; Eh
	31-Jul-2023	/M_S_SACs/M_tr_C4S1_C5S0/Fe_tr_C4S1_C5S0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-652.37421881; eV
	11-Nov-2022	/Reaction_pathways Cu80O22H1Cl1-02-C	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.17101764; eV
	11-Nov-2022	/Reaction_pathways Cu211_Cl-COCHO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-177.04038938; eV
	16-Feb-2023	/M_S_din6_as_c4_6124/Ru_S_din6_as_c4_6124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.01551618; eV
	16-Feb-2023	/M_S_din6_as_c4_3456/Zn_S_din6_as_c4_3456 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.68611773; eV

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