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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/AuPd-CuPd-NiAl CuPd-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-9.19030578; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_D_Cp_110 II_D_Cp_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-967.885749345; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/TS_H_Cp_II_III_110 TS_H_Cp_II_III_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-968.0826392; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cpstar_110 III_H_Cpstar_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1164.7319733; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_H_Cp_110 II_H_Cp_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-968.112706; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/TS_H_Cp_II_III_110 TS_H_Cp_II_III_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cpstar_110 III_H_Cpstar_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_H_Cp_110 II_H_Cp_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	21-Apr-2021	_Fe3_bare_TS2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1953.56063107; eV
	26-Nov-2021	/Optimized_Structures Center_of_Cluster_4_(S)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB2PLYP-FC	DEF2TZV	-1407.9976359; Eh

Results 34701-34710 of 103542 (Search time: 0.022 seconds).