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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jan-2016	P0-7+_in_P-6_(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12337337; Eh
29-Jan-2016	P0-7+_in_P-6_(Opt)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12337337; Eh
10-May-2016	/optimised_half_capsules AB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-29.62752773; Eh
10-May-2016	/optimised_half_capsules AA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-29.61728887; Eh
10-May-2016	/optimised_half_capsules SA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-29.62636625; Eh
10-May-2016	/optimised_half_capsules SB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-29.63177915; Eh
10-May-2016	/single_point_half_capsules C70_SASA_half2	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/single_point_half_capsules C70_SBSB_half2	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/single_point_half_capsules C76_AAAA_half1	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/single_point_half_capsules C70_ABAB_half1	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-

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