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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Sep-2024	Product_2a_	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-968.788328845; Eh
	9-Sep-2024	/Mecanism_Fig_1 TS_V-VI	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GENECP	-2772.40594491; Eh
	9-Sep-2024	NFSI-K	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-2214.90011040; Eh
	9-Sep-2024	NFSI	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1714.63168024; Eh
	9-Sep-2024	/Mecanism_Fig_1 TS_II-IV	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) GENECP	-2772.39721112; Eh
	9-Sep-2024	/Mecanism_Fig_1 TS_VII-VIII	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GENECP	-2448.01217042; Eh
	9-Sep-2024	/Mecanism_Fig_1 Int_VIII	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D,P) GENECP	-1568.14120615; Eh
	9-Sep-2024	/Mecanism_Fig_1 Int_VII	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-2448.01232299; Eh
	9-Sep-2024	/Mecanism_Fig_1 Int_VI	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1748.24205410; Eh
	9-Sep-2024	/Mecanism_Fig_2 TS_III-2a_	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) GENECP	-1992.95105680; Eh

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