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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Dec-2016	positivemodel_E	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	negativemodel_CO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	negativemodel_E	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	negativemodel_SO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
11-Feb-2022	TpBr3CuNH_Si_t_v1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2487.68183374; Eh
11-Feb-2022	TpBr3CuNH_Si_t_v2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8883126; Eh
30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-1vac/Zn-surf-c-ZnZrOx-1vac m1-c-ZnZrOx-vac-ss-3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-430.13534852; eV
30-Sep-2021	/Water/TS_water ch3ooh-sch2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-668.472722342; Eh
16-Jan-2026	/FG_dataset/amidines/au/111 au-26Z1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-208.12444029; eV
24-Jul-2020	HMo5O16	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-

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