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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jan-2024	V_Int1_Lig	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
29-Jan-2024	V_Int1_B	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
28-Apr-2023	15_Int6-C_R_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-5980.42042505; Eh
28-Apr-2023	20_TS67-A_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDD GEN	-5980.37605764; Eh
28-Apr-2023	19_Int6-A_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-5980.38164932; Eh
28-Apr-2023	17_TS45-A_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	6-31G(D,P) SDD GEN	-3387.92594825; Eh
28-Apr-2023	18_TS5-A_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-3387.93420263; Eh
28-Apr-2023	16_Int4-A_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-3387.94110752; Eh
25-Jun-2024	/Intermediates/Ir/111 C2H2O2_4	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
25-Jun-2024	/Intermediates/Pd/111 C2H2O2_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

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