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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Oct-2017	/Keggin_POM_catalyst/Opening_ring Gcyc-diss	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-546.38603948; eV
	21-Oct-2016	Pd-p4	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-312.21209227; eV
	29-Sep-2017	TSminor_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.82803667; Eh
	29-Sep-2017	5_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	lanl2dz; 6-31+g(d)	-2764.74471620; Eh
	8-May-2017	Ru-35207	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-377.05559611; eV
	29-Sep-2017	3	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+g(d)	-1858.15055969; Eh
	18-Oct-2017	/2V/V2_Diol/Isom Isom	González Fabra, Joan	ADF; 2016	Geometry optimization	DFT	TZ2P	-
	18-Oct-2017	/2V/V2_Diol/Scan Scan	González Fabra, Joan	ADF; 2016	Single point	DFT	TZP	-
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_TZP	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311G*	-51756.6465836; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_TZP	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-311G*	-51770.8990113; Eh

Results 5941-5950 of 106051 (Search time: 0.006 seconds).