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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2025	TSoa_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1591.4630693; Eh
	20-May-2025	TSoa_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1593.5057187; Eh
	20-May-2025	A1_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-636.871576330; Eh
	20-May-2025	A1_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-636.9600651; Eh
	16-Jan-2026	/FG_dataset/group2b/au/111 au-4a12-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-230.97807798; eV
	16-Jan-2026	/FG_dataset/group2b/au/111 au-4a11-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-231.09912369; eV
	16-Jan-2026	/FG_dataset/group2b/cd/0001 cd-4811-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-108.66723175; eV
	16-Jan-2026	/FG_dataset/group2b/cd/0001 cd-3611-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-92.02621776; eV
	16-Jan-2026	/FG_dataset/group2b/cu/111 cu-3611-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-227.50520848; eV
	16-Jul-2025	irc_TS-2b_20250715235359	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5827.75061450499379; Eh

Results 98571-98580 of 103542 (Search time: 0.06 seconds).