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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Feb-2018	Compound2	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-5979.79875883; Eh
7-Oct-2020	1c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1969.20809086; Eh
7-Oct-2020	2c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1954.03350363; Eh
14-May-2018	/NbL Nb_OH_OOH_L	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
7-Oct-2020	2c_MeCN	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2086.83148773; Eh
7-Oct-2020	5c_H	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2143.36825242; Eh
7-Oct-2020	6c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2143.82360605; Eh
7-Oct-2020	7c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2067.38229194; Eh
25-Jun-2018	V-thf_singlet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4972.67104524; Eh
14-May-2018	/NbL-H TS-activ_LH	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-

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