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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2025	2_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-765.2924167; Eh
	20-May-2025	3_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-565.5859105; Eh
	20-May-2025	3_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-565.9114694; Eh
	20-May-2025	3_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-565.9383002; Eh
	20-May-2025	3_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-564.7383553; Eh
	20-May-2025	2_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-765.1546829; Eh
	16-Jan-2026	/FG_dataset/amides/cu/111 cu-49X5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-256.74486391; eV
	16-Jan-2026	/FG_dataset/amides/cu/111 cu-49X4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.40691665; eV
	16-Jan-2026	/FG_dataset/amides/cu/111 cu-49X6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.20447892; eV
	19-Mar-2026	/PMoW P01Mo04W07O39-1H-iso-2419276	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.63995454; Eh

Results 99281-99290 of 103542 (Search time: 0.061 seconds).