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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2019	/Pinacolato Prev_benzofuran2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1713.56545359; Eh
	21-Jun-2019	/Pinacolato TS1_benzofuran2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1713.52611512; Eh
	31-Jul-2015	/Butylamine/Catalyzed/TBD/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1034.03162584; Eh
	31-Jul-2015	/Butylamine/Catalyzed/Water/2_Water/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	-	-	-0.472991347417; Eh
	29-Feb-2016	TSa-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.50845453; Eh
	29-Feb-2016	RCa-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.53405302; Eh
	29-Feb-2016	TSa-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.51891440; Eh
	29-Feb-2016	RCa-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.54689524; Eh
	29-Feb-2016	RCa-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1998.47459295; Eh
	31-Jul-2015	/Aniline/Uncatalyzed/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-669.055307491; Eh

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