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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	FCa-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-669.419110500; Eh
	29-Feb-2016	TSa-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1998.44602304; Eh
	5-Feb-2019	I-nega	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	SDD	-11.5726270541; Eh
	29-Feb-2016	TSa-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-1998.45498491; Eh
	29-Feb-2016	RCb-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1998.47592898; Eh
	29-Feb-2016	FCa-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-669.425639432; Eh
	29-Feb-2016	FCa-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-669.351458342; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MC2_to_BC Dissociated_MC2_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1695.55657454; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC2_to_BC Adsorbed_MC2_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1611.42234546; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC TSmethox_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1735.04999228; eV

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