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Browsing by Author Besalú-Sala, Pau

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Oct-2022	1-butene	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-156.1236944; Eh
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
13-Sep-2021	azo-endo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4560725; Eh
13-Sep-2021	azo-endo-R-p	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4581694; Eh
13-Sep-2021	azo-endo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4503404; Eh
13-Sep-2021	azo-endo-TS-p	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4509728; Eh
13-Sep-2021	azo-exo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4596666; Eh
13-Sep-2021	azo-exo-R-p	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.453754; Eh
13-Sep-2021	azo-exo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4531655; Eh
13-Sep-2021	azo-exo-TS-p	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4420854; Eh
18-Oct-2022	b(oh)3	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-251.2274062; Eh
13-Feb-2023	butene-1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-156.1236944; Eh
18-Oct-2022	c2h2	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-76.8252099; Eh

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