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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Oct-2019	a_alkoxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3037.88878912; Eh
29-Oct-2019	a_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3226.45700511; Eh
29-Oct-2019	am_alkoxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3037.89007616; Eh
29-Oct-2019	am_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3226.45200875; Eh
29-Oct-2019	b2_alk	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3037.87821618; Eh
29-Oct-2019	b2_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3226.45986737; Eh
29-Oct-2019	b_alkoxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3037.88813471; Eh
29-Oct-2019	b_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3226.45181501; Eh
29-Oct-2019	bromide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-2575.60499591; Eh
29-Oct-2019	co2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-188.536756131; Eh
29-Oct-2019	conc_ts2_to_am_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-3226.42579384; Eh
29-Oct-2019	conc_ts_to_b2hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-3226.42651216; Eh
29-Oct-2019	isom_epoxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-462.296909838; Eh
26-Oct-2017	/Organic_path_a 1a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-
26-Oct-2017	/Organic_path_a 1a_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.05149871; Eh
26-Oct-2017	/Organic_path_a 2a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.15348850; Eh
26-Oct-2017	/Organic_path_a 2a_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.15547296; Eh
26-Oct-2017	/Organic_path_a TSa	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP	-4.02814516; Eh
26-Oct-2017	/Organic_path_a TSa_	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP	-4.02771758; Eh
26-Oct-2017	/Organic_path_b 1b	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.04401733; Eh

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