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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom122_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5289863; Eh
	26-Aug-2024	geom6_w7_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-535.042359559; Eh
	16-Jan-2026	/FG_dataset/amides/os/0001 os-49X5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-604.41793974; eV
	16-Jan-2026	/BM_dataset/biomass/ru mol4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-896.61308428; eV
	19-Mar-2026	/VMo V00Mo03O11-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.73054485; Eh
	26-Mar-2024	L1TSA6exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1747.78587505; Eh
	26-Mar-2024	L1TSB2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2056.19102876; Eh
	26-Mar-2024	L1TSB2a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1747.76888062; Eh
	26-Mar-2024	L1TSB3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1747.79012605; Eh
	26-Mar-2024	L1TSC2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1747.81884611; Eh

Results 53431-53440 of 104124 (Search time: 0.032 seconds).