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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 s7_open	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-2787.47533587; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s4f	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1692.60236089; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s4	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1592.61745063; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt sh	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-398.891992002; Eh
	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

Results 2281-2290 of 2835 (Search time: 0.001 seconds).