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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-May-2018	/NbL TS2-activ_L	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
14-May-2018	/NbL Nb_OH_OOH_L	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
22-Oct-2018	V-oxo_1e_distorted_re-opt	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59945169; Eh
25-Jun-2018	V-oxo_1e_distorted	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59944698; 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
25-Jun-2018	V-oxo_2e_dist_triplet	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.68408576; Eh
14-May-2018	/NbL-H TS-activ_LH	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
14-May-2018	/NbL-H NbOH_LH	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
25-Jun-2018	V-oxo_fully-ox	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	lanl2dz; 6-31g(d,p)	-4815.48384800; Eh
25-Jun-2018	V-oxo_1e_sym	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UB3LYP	lanl2dz; 6-31g(d,p)	-4815.59005707; Eh

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