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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Oct-2016	Pt-b4	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-370.49948710; eV
	29-Sep-2017	TSmajor_d_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-4647.77621153; Eh
	18-Oct-2017	/2V/V2_Diol/Scan_Tertiary_FAIL Scan_Tertiary_FAIL	González Fabra, Joan	ADF; 2016	Single point	DFT	TZP	-
	18-Oct-2017	/2V/V2_Diol/SP SP	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water Mdiss_H2O-opt1	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-560.75668016; eV
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water Gdiss-2xH2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-575.63228466; eV
	24-Oct-2017	/Keggin_POM_catalyst/Opening_ring Mcyc-diss_	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-546.34617689; eV
	21-Oct-2016	Pt-b6e	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-376.96021945; eV
	21-Oct-2016	Pt-b5	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-370.47266527; eV
	29-Sep-2017	7minor_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.70246860; Eh

Results 5951-5960 of 104124 (Search time: 0.006 seconds).