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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	DMF_sp2_ts_pdpf3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.01893693; Eh
30-Apr-2019	TS_c2p_c3_D_sec	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G*	-2497.62389047; Eh
30-Apr-2019	TS_c2p_c3_D_pri	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G*	-2497.62389047; Eh
30-Apr-2019	Ms_MECP_c1_c2_T	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2267.0510332; Eh
30-Apr-2019	Ms_c1F	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2267.0503861; Eh
30-Apr-2019	c2_D_sec	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G*	-2497.65647649; Eh
30-Apr-2019	c2_D_pri	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G*	-2497.65647649; Eh
30-Apr-2019	Ms_c5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2267.1392286; Eh
30-Apr-2019	2k_Ms	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1031.7800066; Eh
30-Apr-2019	1k_Ms	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1132.190658; Eh

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