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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Nov-2024	/Reactivity octa25-1-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-570.52621849; eV
	7-Nov-2024	/Reactivity octa50-0-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-570.14005846; eV
	7-Nov-2024	/Reactivity octa50-2-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-558.14112400; eV
	7-Nov-2024	/Reactivity octa25-0-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-593.44351587; eV
	7-Nov-2024	/Reactivity octa25-6-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-582.06640896; eV
	7-Nov-2024	/Reactivity octa25-2-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-559.86079632; eV
	7-Nov-2024	/Reactivity octa50-1-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-558.14568682; eV
	7-Nov-2024	/Reactivity cube75-2-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-481.62773635; eV
	14-Aug-2024	C60CPH-65-Gd3+-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-3244.23561802; Eh
	14-Aug-2024	C60CPH-66-Gd3+-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-3244.23450538; Eh

Results 80691-80700 of 104124 (Search time: 0.05 seconds).