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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	Scan1a-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G*	-1809.84148800; Eh
	29-Feb-2016	Int1a-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1809.93883500; Eh
	29-Feb-2016	TS1a-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1809.97949151; Eh
	29-Feb-2016	TS1a-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-1809.91029654; Eh
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 TSmethox_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1331.74583992; eV
	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
	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
	29-Feb-2016	CAT	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1329.07708434; Eh
	29-Feb-2016	CAT-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1329.08737250; Eh

Results 18271-18280 of 104512 (Search time: 0.012 seconds).