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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Oct-2025	/S3H/S3H_opt ts_h3_1ts1n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1616.82041076; Eh
	29-Oct-2025	/S3H/S3H_opt ts_h3_1ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1616.82816830; Eh
	29-Oct-2025	/S3H/S3H_opt h3_1int3oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1616.89537995; Eh
	17-Jul-2025	/Pt6-Al2O3 Pt6-Al2O3-C3H8-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1273.01674652; eV
	17-Jul-2025	/Pt6-Al2O3 Pt6-Al2O3-C3H8-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1272.85833483; eV
	17-Jul-2025	/Pt6-Al2O3 Pt6-Al2O3-C3H6	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1266.36285919; eV
	17-Jul-2025	/Pt5 Pt5-CCHCH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-67.57138889; eV
	17-Jul-2025	/Pt5 Pt5-CCHCH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-67.64852991; eV
	29-Oct-2025	/S3H/S3H_opt h3_1int1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1616.83720742; Eh
	29-Oct-2025	/S2_triplet/S2_triplet_sp s2_3int1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UwB97XD	GEN	-1218.1117103; Eh

Results 2231-2240 of 2835 (Search time: 0.002 seconds).