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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes iwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-645.483688004; Eh
	9-Nov-2018	/vacuum/complexes hmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-330.536659515; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H9NO_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-482.33701970; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III TS_CF3_Cpstar_II_III_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1541.0697135; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m1-t-ZnZrOx-vac-s-10	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.54825232; eV
	9-Nov-2018	/vacuum/complexes nchrhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-585.049551593; Eh
	9-Nov-2018	/vacuum/complexes ifecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1055.86953432; Eh
	9-Nov-2018	/vacuum/complexes hpdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-471.715030467; Eh
	9-Nov-2018	/vacuum/complexes nchalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1716.69320947; Eh
	9-Nov-2018	/vacuum/complexes imosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1276.12608820; Eh

Results 25481-25490 of 104445 (Search time: 0.018 seconds).