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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-May-2025	tpInt5N_singlet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.75930671; Eh
	29-Oct-2025	/S9/S9_opt s9_int2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-819.789237694; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H6	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1260.29914844; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-H2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1217.70107724; eV
	27-Aug-2025	/Mechanism_B fig2_int_III	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-1992.92151860; Eh
	27-Aug-2025	/Mechanism_B fig2_ts_III-2a	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G++(D,P) GENECP	-1992.89181167; Eh
	27-Aug-2025	/Mechanism_B fig2_intIX	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-1293.16756871; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2_Wcap-O(H)-Wbelt_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.52492900; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2_Wcap-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53629893; Eh
	13-May-2025	ipMECP4-5_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.64914544; Eh

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