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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt4-Al2O3 Pt4-Al2O3	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1205.17592964; eV
	29-Oct-2025	/reac_prod_actspec_cyc/opt s9h	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3584.28287826; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s2h	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-797.065076750; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s3h	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1195.24483394; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s4h	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1593.42210462; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H6-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1259.20349424; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H6-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1259.35443685; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1259.35443685; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.66132383; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.41034691; eV

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