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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_c3_a/Ru_S_din4_x2_c3_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.32350096; eV
	16-Feb-2023	/M_S_din4_x2_c3_a/Co_S_din4_x2_c3_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.82331297; eV
	26-Aug-2024	geom12_nox2_w11_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1488.3658751; Eh
	26-Aug-2024	geom38_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4044029; Eh
	26-Aug-2024	geom23_nox2_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1105.5824554; Eh
	26-Aug-2024	geom148_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9621996; Eh
	16-Jan-2026	/FG_dataset/amidines/ru/0001 ru-4aZl-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-514.09429872; eV
	16-Jan-2026	/FG_dataset/amides/au/111 au-49X2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.22259344; eV
	16-Feb-2023	/M_S_din4_x2_c2_g_v2/Os_S_din4_x2_c2_g_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.54351699; eV
	16-Feb-2023	/M_S_din4_x2_c2_g_v2/Ni_S_din4_x2_c2_g_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-605.52433076; eV

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