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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Ni-3xN6-Ni-4xN6-6.99_13	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1972.04127214; eV
	30-Jun-2023	Ni-3xN6-Ni-4xN6-4.31_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1971.58640692; eV
	26-Dec-2022	/NLE Cu1_heterocoupled_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2343.9109122; Eh
	26-Dec-2022	/NLE Cu2_homocoupled_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2343.7417937; Eh
	4-Sep-2023	m06SP_TSH1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1139.432498; Eh
	4-Sep-2023	m06SP_TSI1-5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1060.8359019; Eh
	6-Sep-2024	/BP86/Nb Nb09O27-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	4-Sep-2023	m06SP_I4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1060.8643556; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_199 disp_199	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60116669; eV
	4-Sep-2023	m06SP_TSI4-5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1060.8560634; Eh

Results 22561-22570 of 101953 (Search time: 0.03 seconds).