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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_03	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.69213740; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_01	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.76022891; eV
	13-May-2025	tpMECP4-5_singlet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.64080273; Eh
	29-Oct-2025	/S9/S9_sp s9_ts4ob	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4005.9782361; Eh
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4-C3H8-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-539.25432644; eV
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Mo_Mo-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53002443; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2Mo-O(H)-Wbelt_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53917149; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2Mo-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.54175237; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2Mo-O(H)-Wbelt_quin	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	-	LANL2DZ 6-31G(D,P)	-6576.51886990; Eh
	13-May-2025	tpMECP4-5_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.64099659; Eh

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