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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Oct-2020	2a	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P)	-3616.37762068; Eh
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-10	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.98854954; Eh
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-9	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.94210684; Eh
21-Dec-2018	/Th@C86_ipr11_Th_sites th-c86-ipr11-8	Roser, Morales	ADF; 2017	Geometry optimization Minimum	DFT	TZP	-27.95123433; Eh
14-May-2018	/NbL TS2-activ_L	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
20-Nov-2020	GD2Fe4H2O_6_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.72154724; Eh
16-Feb-2018	Compound3apostrophe	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	-	-6168.34694731; Eh
16-Feb-2018	Compound5apostrophe	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	RB3LYP	-	-6092.84018420; Eh
16-Feb-2018	Compound3	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-6168.37906586; Eh
16-Feb-2018	Compound1	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-6267.67537170; Eh

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