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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2017	TSmajor_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-4183.31638391; Eh
	29-Sep-2017	TSminor_c_phenyl	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3829.50950985; Eh
	29-Sep-2017	TSmajor_d_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.82516852; Eh
	29-Sep-2017	8_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-2450.15621155; Eh
	29-Sep-2017	8_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-2764.64878255; Eh
	29-Sep-2017	5_d_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	lanl2dz; 6-31+g(d)	-3229.20057104; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_TZP	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-311G*	-51770.8598705; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule M-TSdiss	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-560.67011383; eV
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water TSepim_2xH2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-574.78776103; eV
	1-Dec-2017	/Racemization/Ensemble Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-783.847573025; Eh

Results 1101-1110 of 2450 (Search time: 0.001 seconds).