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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CH2CH3-TS2-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1254.73345783; eV
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CH2CH3-TS2-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1254.83956602; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CHCH2CH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-554.65480801; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CHCH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-554.82300762; eV
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CHCH3-C1_(H_migration)	Pan, Jie	vasp; 6.3.2; 27Jun22 (build Oct 21 2022 12:58:47) complex	Single point	DFT	-	-1256.09812238; eV
	17-Jul-2025	/Pt2-Al2O3 Pt2-CH2CHCH3-C2_(H_migration)	Pan, Jie	vasp; 6.3.2; 27Jun22 (build Oct 21 2022 12:58:47) complex	Single point	DFT	-	-1256.06387481; eV

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