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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Jan-2017	/U@C82/U@C82_opt U@C82_9_B_quintet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.54172949; Eh
30-Jan-2017	/U@C82/U@C82_opt U@C82_5_A_quintet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.52517243; Eh
30-Jan-2017	/U@C82/U@C82_opt U@C82_5_A_triplet	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.53972430; Eh
16-Jun-2017	_cis-anti-cis__pyridyl-substituted_bis-pyrrolidine_hexa-adducts_	Azmani, Khalid	ADF; 2016	Geometry optimization	DFT	TZP	-50.23202383; Eh
21-Oct-2020	TSald	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GENECP	-
21-Oct-2020	TS4-3b	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GENECP	-
20-Nov-2020	Fe4-SK-O-OH2_TS1T-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7076.15647586; Eh
21-Oct-2020	TS2-4	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GENECP	-
10-Mar-2021	/SILVER/TS 33pin-Ag-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2934.48172686; Eh
10-Mar-2021	/SILVER 2a2pin-Ag	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2409.42769372; Eh

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