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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/2butyne/Ni/111/1H C4H6	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-309.32446255; eV
	8-Nov-2018	/water/complexes aq-brincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-935.8331161; Eh
	22-Dec-2017	/HSE06_vacancy_calculations vac-Ot_2xMo(V)_3x3-HSE06	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-1503.57168640; eV
	22-Dec-2017	/HSE06_vacancy_calculations vac-Ot_2xMo(V)_2x2-HSE06	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	-	-	-662.69216089; eV
	22-Dec-2017	/HSE06_vacancy_calculations vac-Ot_Mo(IV)_2x2-HSE06	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	-	-	-662.55991015; eV
	12-Feb-2019	sa-ZnAg-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-62.09960580; eV
	19-Sep-2018	/0_electrons/0_H+ Mo2O2S6(2-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.67460734; Eh
	19-Sep-2018	/0_electrons/0_H+ W2O2S8(2-)	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.01446985; Eh
	23-Jul-2018	/2butyne/Ni/111/1H C4H8trans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-312.44623216; eV
	23-Jul-2018	/2butyne/Ni/111/1H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-308.51857104; eV

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