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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Aug-2025	/Mechanism_A fig1_int_VIII_BF3	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-1892.59297813; Eh
	27-Aug-2025	/Mechanism_A fig1_ts_VI-VII	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G++(D,P) GENECP	-2772.33348604; Eh
	9-Sep-2024	/Sulfure_activation_structures s8_singlet-ring	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3185.33777381; Eh
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-int1	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3706.87155104; Eh
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-int3	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-819.790792677; Eh
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-int2	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-819.789237694; Eh
	9-Sep-2024	/Sulfure_activation_structures s6_hexane	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-2389.01715078; Eh
	12-Sep-2025	C	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4651.52996403; Eh
	13-May-2025	ibInt4N_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2433.97492785; Eh
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4-C3H6	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-532.30283784; eV

Results 1901-1910 of 2835 (Search time: 0.001 seconds).