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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Feb-2020	TSXII_XVI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.27316262; Eh
22-Feb-2020	A	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3720.01333334; Eh
20-Jul-2017	MECP1t-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-31G(d)	-2194.48471880; Eh
16-Jan-2026	/FG_dataset/group2/pt/111 pt-4602-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-341.86958516; eV
22-Feb-2020	TSXII_XVI_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1782907; Eh
22-Feb-2020	S1_eq_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-698.142423; Eh
24-Jul-2020	HMoO4	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
24-Jul-2020	Mo4O13	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
17-Oct-2016	/Dimer/Al_Cl_Cl/Insertion/TS2/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2872.53560904; Eh
17-Oct-2016	/Initiation_Insertion/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1689.36764585; Eh

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