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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-May-2019	CP-3Pd-i15	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1088.88246899; eV
11-Feb-2022	HNSi_s_v1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-1476.00649053; Eh
11-Feb-2022	HNSi_s_v2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-1476.00324422; Eh
10-Feb-2020	COOH_on_Au_of_PbOdAu3p_111	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-164.50954821; eV
10-Feb-2020	CO_on_Au_of_PbOdAu3p_111	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-153.45586043; eV
21-Jun-2019	/OO_O/3_oxyls/2iso 2iso	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
21-Jun-2019	/OO_O/2_oxyls/2iso 2iso	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
21-Jun-2019	/U_Nb/1_U 1_U	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
9-Jul-2019	/EZ_substrate 2t_EZ	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-720.1469342; Eh
9-Jul-2019	/EZ_substrate 1t_EZ	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-720.146634; Eh

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