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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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_1 Int_IV	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-557.538368105; Eh
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_Mo-O(H)-Mo_3Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_sing_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.17738411; Eh
	31-Mar-2025	/TD-DFT_Calculations Mo2H_Trip_TD-DFT	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP; TD-FC	LANL2DZ 6-31G(D,P) GEN	-6579.3606971; Eh
	31-Mar-2025	/P2W15Mo3_XII Mo2H_sing	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.34919175; Eh
	18-Dec-2025	TS2-Obridge	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP GEN	-1991.45938857; Eh
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-CH2CHCH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-535.90730219; eV
	14-Oct-2024	/Cu_Metal/Cu_111 Cu111_slab_rPBE	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-194.66558994; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-C3H6	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-491.83486168; eV

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