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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CH2CH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1255.21999972; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CH2CH2CH3-TS1-1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-554.26916910; eV
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1253.79768582; eV
	17-Jul-2025	/Pt5 Pt5-CH2+CHCH3(π_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-68.26886211; eV
	29-Oct-2025	/S2_triplet/S2_triplet_opt s2_3int1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-1217.88723136; Eh
	29-Oct-2025	/S2_triplet/S2_triplet_opt s2_3ts1n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UwB97XD	6-31G(D,P) GEN	-1217.86175039; Eh
	29-Oct-2025	/S2_triplet/S2_triplet_opt s2_3ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UwB97XD	6-31G(D,P) GEN	-1217.87767244; Eh
	29-Oct-2025	/S2F/S2F_sp f2_1ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-1318.1213438; Eh
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CH2CH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1255.24204800; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CH2CH2CH3-TS2-1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-553.93001261; eV

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