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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jun-2019	/wB97X-D React1	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-383.639563336; Eh
3-Oct-2019	wat_dosmet240ph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3425.5670597; Eh
30-Apr-2019	Br_TSOxAdd_c1_c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-25424.0276829; Eh
30-Apr-2019	Br_c2p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-25424.079236; Eh
30-Apr-2019	Br_c3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-25424.0976435; Eh
30-Apr-2019	Br_c4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-25424.1080282; Eh
22-Dec-2021	/MainMechanism/Hf TS3	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-21.11129639; Eh
19-Sep-2018	/1_electron/1_H+/Mo2OS8H B3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.07797799; Eh
19-Sep-2018	/1_electron/1_H+/Mo2OS8H A1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.04768714; Eh
19-Sep-2018	/1_electron/1_H+/Mo2OS8H A2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.07522384; Eh

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