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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water/ligands aq-hb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-0.6191906; Eh
	9-Nov-2018	/vacuum/complexes hek	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-31.0589441082; Eh
	13-Apr-2021	3O-doped-Ni(100)-3x3-CH2CH2CH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-457.21719684; eV
	9-Nov-2018	/noDisp/metal_frag sin-PdHPH32b3lyp_new2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-814.6069134; Eh
	9-Nov-2018	/noDisp/metal_frag sin-fecl2b3lyp_sextet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1044.0508655; Eh
	9-Nov-2018	/noDisp/complexes sin-tiofenofecl3-bai_newfix3freq	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2057.8036041; Eh
	9-Nov-2018	/vacuum/complexes hefeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-580.188656807; Eh
	9-Nov-2018	/vacuum/complexes hefecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1046.96262702; Eh
	9-Nov-2018	/water/ligands aq-h2ob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-76.4298954; Eh
	9-Nov-2018	/water/ligands aq-clb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-460.3814203; Eh

Results 14691-14700 of 104583 (Search time: 0.011 seconds).