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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BC2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.89206414; Eh
19-Sep-2018	/0_electrons/2_H+/W2O2S8H2 BB1	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.91536176; Eh
19-Sep-2018	/0_electrons/2_H+/W2O2S8H2 BB2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.94601832; Eh
2-May-2019	TS5	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	-	-3177.66415492; Eh
8-May-2019	/FeN4 FeN4-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-654.60340157; eV
21-Jun-2019	/wB97X-D Int2_Ni_BCs	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-1446.29129491; Eh
19-Sep-2018	/1_electron/0_H+ Mo2O2S8(3-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.07578058; Eh
19-Sep-2018	/1_electron/0_H+ W2O2S8(3-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.12222508; Eh
19-Sep-2018	/1_electron/0_H+ Mo2O2S6(3-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.77436302; Eh
13-Apr-2021	Ni(100)-3x3-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-434.82882462; eV

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