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Showing results 1 to 14 of 14

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Jul-2022	2a-catalyst	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06L	DEF2SVP	-2237.4478241; Eh
	5-Jul-2022	2a-RC	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UM06L	DEF2SVP	-2470.68824498; Eh
	5-Jul-2022	2a_product	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UM06L	DEF2SVP	-2470.71783301; Eh
	5-Jul-2022	2a_TS_HAT	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UM06L	DEF2SVP	-2470.66961972; Eh
	5-Jul-2022	2b_Catalyst	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06L	DEF2SVP	-2237.4515816; Eh
	5-Jul-2022	2b_product	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UM06L	DEF2SVP	-2470.70149987; Eh
	5-Jul-2022	2b_reactant_complex	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UM06L	DEF2SVP	-2470.68959992; Eh
	5-Jul-2022	2b_TS_HAT	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UM06L	DEF2SVP	-2470.66278445; Eh
	5-Jul-2022	isomerization_RC_CF3	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UM06L	DEF2SVP	-2706.84879694; Eh
	5-Jul-2022	isomerization_reactant_complex_H	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06L	DEF2SVP	-2370.10153266; Eh
	5-Jul-2022	isomerization_reactant_complex_OMe	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UM06L	DEF2SVP	-2484.53538139; Eh
	5-Jul-2022	isomerization_TS_CF3	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06L	DEF2SVP	-2706.81046987; Eh
	5-Jul-2022	isomerization_TS_H	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UM06L	DEF2SVP	-2370.06982102; Eh
	5-Jul-2022	isomerization_TS_OMe	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM06L	DEF2SVP	-2484.50013958; Eh

Showing results 1 to 14 of 14