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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CH2CHCH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1268.18687341; eV
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wbelt-O(H)-Wbelt_2_sing_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.16348720; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-INT2o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3606.95062437; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-INT2n	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3606.95801998; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-int1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3606.94918634; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-TS1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.89614257; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-TS1n	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.89614257; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-TS2o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.94356200; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-TS2n	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.95307764; Eh
	18-Dec-2025	I2-Oterminal	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1991.66753459; Eh

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