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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Feb-2022	/model_system Goct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2638.4951479; Eh
	15-Feb-2022	/model_system olefin_oct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-423.3615153; Eh
	2-Aug-2022	lactone6_I_toluene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-756.6860152; Eh
	15-Feb-2022	/model_system cyclooctene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-313.395191; Eh
	30-Jun-2023	Ni-3xN6-Ni-4xN6-7.41_15	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1972.20583223; eV
	26-Feb-2024	ts-ch3oTf-ptmincomplex_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-2043.36150289; Eh
	26-Dec-2022	/Redox DIPEA_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-371.2090316; Eh
	16-Sep-2022	/Cationic_system i6-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G GENECP*	-3069.39713595; Eh
	16-Sep-2022	/Cl_system i6-Cl	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G GENECP*	-3529.76759517; Eh
	16-Sep-2022	/MECP/MECP4/Cat SP-MECP-4-+-3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-2760.2564764; Eh

Results 27161-27170 of 103529 (Search time: 0.016 seconds).