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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Oct-2017	/Other_Phosphines 2-I-PMePh2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2946.88279278; Eh
	26-Oct-2017	/Other_Phosphines NiPPh3-4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-4315.67341777; Eh
	26-Oct-2017	/Toluene TS-1-2-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1796.04472876; Eh
	26-Oct-2017	/Toluene 4-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1796.05331975; Eh
	26-Oct-2017	/Toluene PhI	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-243.107411301; Eh
	26-Oct-2017	/Toluene Toluene	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-271.655265649; Eh
	26-Oct-2017	/Other_Phosphines PMePh2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-844.755968904; Eh
	9-Nov-2018	/vacuum/complexes nh2ZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2404.44318005; Eh
	29-Aug-2018	ZnFe2O3TTFinal	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-835.84371156; eV
	23-Jul-2018	/Reaction_Paths/CO-oxidation/2O IIIa_OS2	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-883.00291669; eV

Results 11311-11320 of 104592 (Search time: 0.009 seconds).