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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Oct-2017	/Subs_Diol/TS_CC/Freq Freq	González Fabra, Joan	ADF; 2016	Single point TS	DFT	TZ2P	-
23-Oct-2017	/Subs_Diol/Product Product	González Fabra, Joan	ADF; 2016	Geometry optimization TS	DFT	TZ2P	-
23-Oct-2017	/Subs_Diol/Diol Diol	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-
20-Oct-2017	/1V/TS-OV TS-OV	González Fabra, Joan	ADF; 2016	TS	DFT	TZ2P	-
22-Feb-2020	X_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2219364; Eh
29-Sep-2017	TSminor_e_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3227.26689477; Eh
23-Oct-2017	/Subs_Diol/Scan Scan	González Fabra, Joan	ADF; 2016	Single point	DFT	TZP	-
22-Feb-2020	B	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3101.08521231; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_1_3 Cr2_1_3	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32885507; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_2_3 Cr1_2_3	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33167715; Eh

Results 5821-5830 of 103083 (Search time: 0.006 seconds).