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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Jan-2019	/L4 1b	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-1408.73894801; Eh
8-May-2017	Ru-35214	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-377.27422384; eV
8-May-2017	Ru-31103	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-354.02924580; eV
8-May-2017	Ru-30202	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-357.69253338; eV
20-Oct-2017	/1V/TS-OV/Freq Freq-TS	González Fabra, Joan	ADF; 2016	Single point TS	DFT	TZ2P	-
23-Oct-2017	/Subs_Diol/Guess_TS Guess_TS	González Fabra, Joan	ADF; 2016	Single point TS	DFT	TZ2P	-
22-Aug-2018	/ads_sn2_Cu111 ch3oh	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-254.27115700; eV
21-Sep-2017	Pd(111)_4FAL	Navarro-Ruiz, Javier	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-625.82779272; eV
29-Sep-2017	TSmajor_e_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3227.26777507; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_2_1 Cr3_2_1e	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33862339; Eh

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