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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Aug-2017	/Solvated_Calculations TS_diss_charge_-1	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-548.89894118; eV
8-Sep-2017	Ni100-6	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-310.97840063; eV
1-Dec-2017	/Racemization/Scan_H/TS_FAIL TS_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-783.832304928; Eh
17-Jan-2019	/L3 1a	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1294.38481270; Eh
17-Jan-2019	/L3 1d	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1445.93474431; Eh
30-Jun-2020	i242102	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-171.80466916; eV
11-Feb-2022	TpBr3Cu_v2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1011.75573165; Eh
24-Jul-2020	Mo8O26	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
24-Jul-2020	H3O	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
29-Aug-2017	/Solvated_Calculations G_diss_charge_-1	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-549.75960173; eV

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