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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-May-2016	/single_point_half_capsules C84_AAAA_half2	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/single_point_half_capsules C84_AASB_half1	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_9_(R)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
29-Jan-2016	TS6(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5614.97304524; Eh
29-Jan-2016	TS2(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12281577; Eh
29-Jan-2016	TS4(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12148157; Eh
29-Jan-2016	TS5(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.11839579; Eh
29-Jan-2016	TS6(Opt)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	6-311G(d,p); LANL2DZ	-5614.97304524; Eh
29-Jan-2016	TS5(Opt)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.11839579; Eh
29-Jan-2016	TS2(Opt)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12281577; Eh

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