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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Oct-2019	/Racemization/Al_Cat/Ep_Alk Ep_Alk	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-267.772995968; Eh
	8-Oct-2019	/Racemization/Al_Cat/BnNH3 BnNH3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-327.364025657; Eh
	8-Oct-2019	/Racemization/Al_Cat/TS_Rac TS_Rac	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-456.389672738; Eh
	8-Oct-2019	/Racemization/Al_Cat/Prod Prod	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-456.399385675; Eh
	8-Oct-2019	/Racemization/Al_Cat/Int Int	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-456.397886704; Eh
	8-Oct-2019	/Racemization/Al_Cat/TS_Rac/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-31G(D)	-456.264743798; Eh
	19-Mar-2026	/VW V01W03O13-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.62900033; Eh
	30-Jun-2020	i342304	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-181.35530509; eV
	30-Jun-2020	i350101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-171.03255423; eV
	30-Jun-2020	i350105	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-171.19363271; eV

Results 35171-35180 of 103542 (Search time: 0.022 seconds).