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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jun-2019	/wB97X-D Int-Ni	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-1712.99761187; Eh
19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BB2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.25251704; Eh
21-Jun-2019	/wB97X-D Product	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-814.925707071; Eh
4-Jun-2019	CeO2_2OH	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-301.23686268; eV
22-Dec-2021	/MainMechanism/Hf TS3-2out	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
19-Sep-2018	/2_electrons/Tafel_mechanism/Mo2O2S6H2 H2_released	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.92438717; Eh
19-Sep-2018	/2_electrons/Tafel_mechanism/Mo2O2S6H2 BB1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.94882963; Eh
21-Jun-2019	/wB97X-D After_borylation	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-2141.40290793; Eh
19-Sep-2018	/2_electrons/Tafel_mechanism/Mo2O2S6H2 TS	Bandeira, Nuno	ADF; 2017	TS	DFT	TZ2P	-2.82757390; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS24_S25 TSS24-S25_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1511.005021; Eh

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