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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2019	/B2O4(C2H4)2 React	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G**	-383.786142203; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m8-m-ZnZrOx-vac-ss-7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.68297094; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/TS_D_Cpstar_II_III TS_D_Cpstar_II_III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	1-Sep-2023	TFA	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-526.8299465; Eh
	26-Nov-2021	/Optimized_Structures Center_of_Cluster_8_(S)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB2PLYP-FC	DEF2TZV	-1407.9977637; Eh
	21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-BCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.42221503; Eh
	21-Jun-2019	/B2O4(C2H4)2 Int3_Ni_B_C	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1269.55460524; Eh
	21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1269.55678018; Eh
	21-Jun-2019	/B2O4(C2H4)2 tetraBCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-657.862031635; Eh
	21-Jun-2019	/B2O4(C2H4)2 CsBCO3	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-537.976513351; Eh

Results 34841-34850 of 103542 (Search time: 0.021 seconds).