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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom12_nox_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1164.2909069; Eh
	26-Aug-2024	geom38_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5280487; Eh
	26-Aug-2024	geom206_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9640153; Eh
	10-Nov-2022	/M_N_din6_as_c3_235/Os_N_din6_as_c3_235 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.06637566; eV
	16-Jan-2026	/FG_dataset/amidines/ru/0001 ru-4aZd-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-514.01929708; eV
	16-Jan-2026	/FG_dataset/group2/ru/0001 ru-4804-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-489.56186664; eV
	19-Mar-2026	/PTaW P00Ta01W01O08-1H-iso-1	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.68994687; Eh
	10-Nov-2022	/M_N_din6_as_c3_216/Co_N_din6_as_c3_216 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.92070670; eV
	10-Nov-2022	/M_N_din6_as_c3_235/Cu_N_din6_as_c3_235 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.85814359; eV
	10-Nov-2022	/M_N_din6_as_c3_165/Ni_N_din6_as_c3_165 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.07920867; eV

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