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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Oct-2025	/S9/S9_sp s9_ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4005.946873; Eh
	17-Jul-2025	/Pt2-C3N4 Pt2-CH2CH2CH3-TS2-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-540.21557693; eV
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-int4	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3706.94702285; Eh
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-ts1	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3706.86412040; Eh
	29-Oct-2025	/S9/S9_sp s9_int3oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4006.0128273; Eh
	29-Oct-2025	/S9/S9_sp s9_int4o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4006.0122376; Eh
	29-Oct-2025	/S9/S9_sp s9_int3ob	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-819.9709969; Eh
	29-Oct-2025	/S9/S9_sp s9_int2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-819.968625; Eh
	27-Aug-2025	/Mechanism_A fig1_intVI_BF3_mig1-2	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-2772.34730593; Eh
	27-Aug-2025	/Mechanism_B fig2_ts_intIX-prodA	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G++(D,P) GENECP	-1993.00086922; Eh

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