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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-May-2025	ipMECP4-5_singlet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.64911823; Eh
	29-Oct-2025	/S9/S9_sp s9_ts5oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4006.0056029; Eh
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4-C3H8-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-539.21945421; eV
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-481.91986742; eV
	27-Aug-2025	/Mechanism_B fig2_ts_III-IX	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G++(D,P) GENECP	-1992.90326262; Eh
	27-Aug-2025	/Mechanism_B fig2_ts_I-III	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G++(D,P) GENECP	-1992.91437067; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53285140; Eh
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_04	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.64892084; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_05	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.63860300; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_02	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.72668587; eV

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