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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_2 Int_I	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D,P) GENECP	-1534.53113458; Eh
	13-May-2025	ipTS3-4ON_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.63258877; Eh
	29-Oct-2025	/S9/S9_opt ts_2_s9_ts3oa_5	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.44412527; Eh
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wcap-O(H)-Wbelt_trip_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.18685832; Eh
	31-Mar-2025	/TD-DFT_Calculations H4P2W18_4e_sing_TD_DFT	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP; TD-FC	LANL2DZ 6-31G(D,P) GEN	-6575.2864475; Eh
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-C3H8-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-535.48951675; eV
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-C3H6	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-543.04370594; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-CH2CH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-535.65251195; eV
	26-Nov-2024	/Ethene Ethene_Stack_Ordered	Ionut Octavian, Stan	GronOR; 23.00; under active development	NOCI	NOCI-Fragments	-	-1170.49911404; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H8-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1268.04078662; eV

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