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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
	30-Jan-2019	/Solv_Opt/B97D3/Reactants/Cat Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1179.54434702; Eh
	30-Jan-2019	/Solv_Opt/B97D3/Int_1 Int_1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1502.13538057; Eh
	30-Jan-2019	/Solv_Opt/B97D3/Reactants/Epoxyhexane Epoxyhexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-310.948395996; Eh
	8-Oct-2019	/Racemization/TMA_Cat/B97_D3/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-631.200246508; Eh
	8-Oct-2019	/Decarboxylation/M06_2X/Int Int	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311G(D,P)	-456.777829265; Eh
	8-Oct-2019	/Racemization/TMA_Cat/M06_2X/Ensemble_Oriented Ensemble_Oriented	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G(D,P)	-631.355030611; Eh
	8-Oct-2019	/Racemization/TMA_Cat/B97_D3/Ensemble_Oriented Ensemble_Oriented	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-631.245888405; Eh

Results 1651-1660 of 1735 (Search time: 0.003 seconds).