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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2024	Int1a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3845.09619380; Eh
	28-Nov-2024	Int2a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3845.11289239; Eh
	28-Nov-2024	P	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3123.99157086; Eh
	28-Nov-2024	L	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2966.71325298; Eh
	28-Nov-2024	F	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2737.66605419; Eh
	28-Nov-2024	M	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31G SDD*	-3119.27271415; Eh
	16-Jan-2026	/FG_dataset/group3N/ir/111 ir-25N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-453.29933745; eV
	16-Jan-2026	/FG_dataset/aromatics/os/0001 os-45N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-582.51068593; eV
	13-Dec-2024	/CN_vs_strain Cu310_strain-COCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	26-Aug-2024	geom24_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3492011; Eh

Results 79731-79740 of 104126 (Search time: 0.046 seconds).