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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Feb-2019	sa-NiAu-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-249.17772386; eV
12-Feb-2019	sa-CuAg-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-170.42380545; eV
4-Jan-2022	LuCeLu	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
4-Jan-2022	PrPrPr	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
4-Jan-2022	HoHoHo	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
23-Mar-2020	/Paper/Outputs_Inputs_CGET/S22 S22	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-2333.79420684; Eh
3-Oct-2019	THF_sp2_ts_pdpph3_s_cis_fromDMFb	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.33105411; Eh
3-Oct-2019	thf_ts_pdpph32_sp2_s_nou_medium_b	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) 6-31G(D) SDD	-5003.66528513; Eh
30-Apr-2019	c2p_Cl	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2858.5878921; Eh
29-Oct-2019	a_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3226.45700511; Eh

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