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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2019	/Solv_Opt/B97D3/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1502.11996175; Eh
	30-Jan-2019	/Solv_Opt/B97D3/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-11.5872782953; Eh
	30-Jan-2019	/Solv_Opt/B97D3/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-188.529990063; Eh
	9-Nov-2018	/vacuum/metal_frag fecl3b3lyp_high	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-1504.64491442; Eh
	9-Nov-2018	/vacuum/metal_frag ptph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-462.535489522; Eh
	10-May-2016	/full_capsule_optimisations C60_ABSA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-78.90143212; Eh
	30-Apr-2019	c1_Cl	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2858.5626122; Eh
	30-Apr-2019	Cl_radical	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-460.1695784; Eh
	3-Oct-2019	gas_sp2_ts_pdph3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
	22-Dec-2021	/MainMechanism/Ti TS3-2O	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-21.27633627; Eh

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