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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Jan-2024	cu3-morph-pic	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-2922.2265275; Eh
	16-Jan-2026	/FG_dataset/amides/cd/0001 cd-25X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-88.04063138; eV
	8-Jan-2024	cu3-nh	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-2575.0091003; Eh
	8-Jan-2024	cu3-cn	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-2575.0842006; Eh
	8-Jan-2024	cu1-opiv	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1987.2389943; Eh
	8-Jan-2024	bromide-water	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-2574.3970351; Eh
	17-Feb-2023	/M_P_din4_x2_c4_d_v2/Os_P_din4_x2_c4_d_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-622.45015549; eV
	17-Feb-2023	/M_P_din4_x2_c4_d/Cu_P_din4_x2_c4_d rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.27517646; eV
	17-Feb-2023	/M_P_din4_x2_c4_d/Rh_P_din4_x2_c4_d rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.47391317; eV
	17-Feb-2023	/M_P_din4_x2_c4_c_v2/Fe_P_din4_x2_c4_c_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.51361610; eV

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