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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
	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
	23-Jul-2018	/Reaction_Paths/CO-oxidation/2O IIIa_OS0	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-883.03085169; eV
	23-Jul-2018	/Reaction_Paths/CO-oxidation/2O II_OS2	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-872.76976970; eV
	23-Jul-2018	/Reaction_Paths/CO-oxidation/2O II_OS0	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-871.98256134; eV
	23-Jul-2018	/Reaction_Paths/CO-oxidation/2O TSa_OS0	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Single point	DFT	-	-882.65025168; eV
	8-Nov-2018	/water/complexes aq-pcl3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2200.8177158; Eh

Results 13241-13250 of 103542 (Search time: 0.01 seconds).