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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.89892661; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.92010461; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1258.73336762; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1258.79285349; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CCHCH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1258.98665587; eV
	29-Oct-2025	/reac_prod_actspec_cyc/opt s2_anionic	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-796.545115472; Eh
	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

Results 2351-2360 of 2835 (Search time: 0.002 seconds).