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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BC1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.24169726; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BA2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.19648709; Eh
19-Sep-2018	/2_electrons/2_H+/Mo2O2S8H2 BC2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.24510361; Eh
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-out	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
21-Jun-2019	/wB97X-D PreProd_O_B	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-1446.32805286; Eh
19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BC3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.24070911; Eh

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