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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2020	i221101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-157.27443271; eV
	17-Jul-2019	NiCOD	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-311G* GEN*	-793.391945770; Eh
	24-Jan-2020	/opt_freq/Ru/CH2Br top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-313.28100439; eV
	24-Jan-2020	/ts/Ag R3	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-114.06689468; eV
	15-Mar-2021	/011_vacancies 11	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1037.79255967; eV
	6-May-2019	CP-4Pd-i28	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1124.21743482; eV
	6-May-2019	CP-4Pd-i20	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1124.17187981; eV
	30-Jun-2020	i222201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-165.62558247; eV
	10-May-2016	/empty_capsules_single_point C78_ABSA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
	10-May-2016	/empty_capsules_single_point C78_AASB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-

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