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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/aromatics/pt/111 pt-4411-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-340.91827443; eV
	19-Mar-2026	/AsMoW As01Mo07W04O39-1H-iso-1089513	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.29214830; Eh
	7-Nov-2024	/Reactivity cube50-0-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity cube50-0-OCHCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity cube50-0-COCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity cube50-0-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	14-Aug-2024	C60CPH-66-La3+-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2913.98745322; Eh
	14-Aug-2024	C60CPH-66-La3+-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2914.00237136; Eh
	14-Aug-2024	C60CPH-66-La3+-TS	Cui, Chengxing	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	6-31G(D,P) SDD GENECP	-2913.96750174; Eh
	8-Nov-2024	75-Rh2-Ac4-C-Ph-CO2Et-CH4_Ethoxy_TS	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Structure	RB3LYP	6-31G(D,P) LANL2DZ GEN	-1711.22386484; Eh

Results 81281-81290 of 104124 (Search time: 0.054 seconds).