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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Mar-2024	TSA5b-T	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-1522.04050672; Eh
	26-Mar-2024	TSA5endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.08750153; Eh
	1-Mar-2023	/Minima_Calculations/W03O10H1_intlineal W03O10H1_intlineal	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.31260512; Eh
	1-Mar-2023	/Minima_Calculations/W04O14H2_int2 W04O14H2_int2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.14459585; Eh
	1-Mar-2023	/Minima_Calculations/W02O7H0_int W02O7H0_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.08328152; Eh
	1-Mar-2023	/Minima_Calculations/W04O13H1_int3 W04O13H1_int3	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	1-Mar-2023	/Minima_Calculations/H5O2 H5O2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-phen-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-648.14425949; eV
	1-Mar-2023	/Minima_Calculations/W03O11H2_intlineal/W03O11H2_intlineal2 W03O11H2_intlineal2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.84842396; Eh
	1-Mar-2023	/Minima_Calculations/W03O11H2_intlineal W03O11H2_intlineal	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.87800666; Eh

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