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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
19-Sep-2018	/0_electrons/1_H+/W2O2S8H A1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.97276454; Eh
19-Sep-2018	/0_electrons/1_H+/W2O2S8H C	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.97271051; Eh
30-Apr-2019	Ms_TSOxAdd_c1_c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2267.0342275; Eh
30-Apr-2019	Ms_TS_c2p_c3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2267.0384689; Eh
30-Apr-2019	Ms_MECP_c1_c2_F	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2267.0419802; Eh
30-Apr-2019	Ms_MECP_c4_c5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2267.1015981; Eh
30-Apr-2019	c4-p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2537.5759449; Eh
30-Apr-2019	c3-p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2537.5665661; Eh

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