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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-May-2024	SbW9_TS-H	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GENECP	-
	27-May-2024	PW9_TiOOH	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	GENECP	-
	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	NFSI-K	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-2214.90011040; 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 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	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1714.63168024; Eh
	24-Jul-2024	SiW12	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	GEN	-4114.99612714; Eh
	20-Mar-2025	/MechanismA_Chloride I5-Cl	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3774.77328080; Eh

Results 1381-1390 of 2579 (Search time: 0.001 seconds).