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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/metal_frag fecl3-b3lyp_high	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-1504.80679376; Eh
9-Nov-2018	/vacuum/metal_frag incl2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-922.057051273; Eh
10-May-2016	/full_capsule_optimisations C60_SASA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-78.87667928; Eh
27-Feb-2019	H2O2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-151.561812656; Eh
3-Oct-2019	gas_sp2_ts_pdph3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
22-Dec-2021	/MainMechanism/Ti TS3-2S	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-21.28341178; Eh
30-Apr-2019	MECP_c4-c5-p_T	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2537.5524323; Eh
30-Apr-2019	MECP_c4-c5-p_S	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2537.5504821; Eh
30-Apr-2019	TSOxAdd_c1-c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2498.1585805; Eh
30-Apr-2019	MECP_c1-c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2498.1683493; Eh

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