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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	TS1a-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-1809.91029654; Eh
	29-Feb-2016	Scan1a-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G*	-1809.84148800; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC Adsorbed_MC1_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1611.35668296; eV
	29-Feb-2016	CAT-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1329.08737250; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC Adsorbed_MC1_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1332.64198769; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 TSmethox_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1695.58711987; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 TSmethox_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1247.90481571; eV
	29-Feb-2016	CAT	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1329.07708434; Eh
	21-Jun-2017	Ru-2323	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-466.33229757; eV
	1-Dec-2017	/Racemization/TS_H/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.91332746; Eh

Results 1741-1750 of 104079 (Search time: 0.004 seconds).