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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Oct-2020	/Au_Ch Ch_Au	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
16-Oct-2020	/Au_Ch 7d'	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
16-Oct-2020	/Au_Ch 8d'	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
16-Oct-2020	/Au_Ch 2b	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
30-Sep-2021	/DCM/TS_DCM ch3br-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-452.038961785; Eh
30-Sep-2021	/DCM/TS_DCM ch3och3-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-270.275281152; Eh
30-Sep-2021	/DCM/TS_DCM ch3sh-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-514.645443240; Eh
16-Oct-2020	/Au_Ch TSXIIIa-XVa	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
16-Oct-2020	/Au_Ch XIIIa	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
16-Oct-2020	/Au_Ch 7d''	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-

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