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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Oct-2025	/reac_prod_actspec_cyc/opt s2_radical	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-796.314857855; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s8_open	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3185.64973456; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CCHCH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.00948115; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CCHCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.30275570; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H6-TS_(σ_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1257.31988913; eV
	29-Oct-2025	/reac_prod_actspec_cyc/opt s	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-398.319998376; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H8-TS	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1266.65298837; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CH3+CH2CH3	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1267.62992147; eV
	29-Oct-2025	/reac_prod_actspec_cyc/opt s5_open	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1991.12093848; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s3_open	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1194.74916965; Eh

Results 2291-2300 of 2835 (Search time: 0.002 seconds).