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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	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1253.57762532; eV
	17-Jul-2025	/Pt5 Pt5-C3H6-TS_(π_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-67.07038258; eV
	17-Jul-2025	/Pt5 Pt5-C3H6-TS_(σ_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-66.21473782; eV
	17-Jul-2025	/Pt5 Pt5-CH2+CHCH3_(σ_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-66.93141743; eV
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-C3H8-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1253.47328748; eV
	17-Jul-2025	/Pt5 Pt5-CH3+CH2CH3	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-75.62261751; eV
	29-Oct-2025	/S2_triplet/S2_triplet_opt s2_3int2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-1217.90672177; Eh
	29-Oct-2025	/S2_triplet/S2_triplet_opt s2_3ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UwB97XD	6-31G(D,P) GEN	-1217.87784590; Eh
	29-Oct-2025	/S2_triplet/S2_triplet_sp s2_3ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UwB97XD	GEN	-1218.1038074; Eh
	29-Oct-2025	/S2_triplet/S2_triplet_sp s2_3ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UwB97XD	GEN	-1218.1032453; Eh

Results 2251-2260 of 2835 (Search time: 0.001 seconds).