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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2017	ol-RuPd-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-381.16317502; eV
	28-Nov-2017	ss-CuRe-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-278.77875074; eV
	28-Nov-2017	ss-RhAg-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-271.53517796; eV
	15-Mar-2021	/011_vacancies s2	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1038.49724059; eV
	17-Jan-2019	/L4 TS_1c-f	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+G*	-1560.45641570; Eh
	17-Jan-2019	/L1 1a-2H	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1180.77988544; Eh
	17-Jan-2019	/L1 1b-1H	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1180.13634060; Eh
	17-Jan-2019	/L1 1a	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1179.85402703; Eh
	31-Jul-2015	/Aniline/Reactants/TBD TBD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-438.672387190; Eh
	24-Jul-2020	Mo_6OH_watercluster	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-

Results 1061-1070 of 2450 (Search time: 0.001 seconds).