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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Oct-2018	5x_2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.25159750; Eh
15-Oct-2018	b_4	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1400.47503621; Eh
4-Mar-2020	/singlet_triplet_mechanism/1_u2o4_2py 1_u2o4_2py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BC6	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.03404205; Eh
8-Nov-2018	/water/complexes aq-nhcwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-860.1741016; Eh
8-Nov-2018	/water/complexes aq-nhcznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-493.1866022; Eh
15-Oct-2018	b_2-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1400.24064451; Eh
15-Oct-2018	a_6-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1400.24590016; Eh
15-Oct-2018	2_2_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.21561370; Eh
15-Oct-2018	TS2x_6	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+g(d)	-1362.17753074; Eh

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