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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Apr-2021	/Diels_Alder add-ma9-bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-960.593371514; Eh
	4-Jan-2022	/Starting_Materials/opt Co(DPEPhos)Cl2	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31G+(D) LANL2DZ GENECP	-3212.35141932; Eh
	26-Aug-2024	geom80_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3386837; Eh
	8-Nov-2018	/water/complexes aq-piridinafeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-825.6405016; Eh
	8-Nov-2018	/water/complexes aq-scncunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-858.044759; Eh
	29-Jan-2018	t2a_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3077.72945598; Eh
	29-Jan-2018	t7_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3504.73674318; Eh
	29-Jan-2018	t2´	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2924.20388298; Eh
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-het-a-tio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-968.80602346; eV
	8-Nov-2018	/water/complexes aq-scnfecl2sextup_bo	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1535.4902519; Eh

Results 10841-10850 of 104592 (Search time: 0.008 seconds).