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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Nov-2017	Potential energies for the adsorbed intermediates obtained from the Principal Component Regression	García Muelas, Rodrigo	-	-	-	-	-	-	-	-
	1-Dec-2017	/Racemization/From6RingTo5/No_Cat No_Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-456.726372899; Eh
	11-Apr-2021	/Diels_Alder add-h9-bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-921.264993146; Eh
	10-Jul-2017	Keggin-TS_epim-H3AsMo12O40	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-540.27161035; eV
	10-Jul-2017	Keggin-M_diss(no-O3H)	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-539.67010419; eV
	10-Jul-2017	Keggin-G_diss(no-O4H)	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-539.66443350; eV
	10-Jul-2017	Keggin-G_diss(no-O3H)	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-539.64088070; eV
	10-Jul-2017	H4GeMo12O40-ObH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-412.81443014; eV
	29-Feb-2016	FCb-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2464.18783134; Eh
	8-Jun-2020	/Clean_Surfaces CeZrO2(111)_4x4	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1178.23106099; eV

Results 3061-3070 of 104079 (Search time: 0.005 seconds).