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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Apr-2019	Tp_Cu	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1134.8338495; Eh
30-Apr-2019	c1	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2498.1825042; Eh
10-May-2016	/empty_capsules_single_point C90_ABAB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C90_SBSB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
29-Jan-2016	f-M-4+_Optimisation	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-311G(d,p); LANL2DZ	-880.739756237; Eh
30-Apr-2019	MECP_c4_c5_T	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2498.226191; Eh
10-May-2016	/full_capsule_optimisations C70_SASA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-82.24291938; Eh
10-May-2016	/full_capsule_optimisations C76_AAAA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.24101203; Eh
10-May-2016	/full_capsule_optimisations C70_ABSA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-82.27091770; Eh
10-May-2016	/full_capsule_optimisations C70_SBSB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-82.28861859; Eh

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