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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-omno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-405.3705304; Eh
	23-Aug-2018	/gas ch2ch3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-34.35423587; eV
	23-Aug-2018	/gas Toluene	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-92.87026501; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt++3O_(34,36)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-856.37261109; eV
	23-Jul-2018	/Molecular_Dynamics Pt3O_MD	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Ab-Initio Molecular Dynamics	DFT	-	-381.59336865; eV
	23-Jul-2018	/Molecular_Dynamics Pt4O_MD	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Ab-Initio Molecular Dynamics	DFT	-	-383.45469560; eV
	23-Jul-2018	/Molecular_Dynamics Pt2O_MD	Daelman, Nathan	vasp; 5.3.5; 31Mar14 (build May 15 2015 09:43:55) complex	Ab-Initio Molecular Dynamics	DFT	-	-384.08253511; eV
	8-Nov-2018	/water/complexes aq-oircoph32_nhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-979.434713; Eh
	8-Nov-2018	/water/complexes aq-ohZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2424.6047638; Eh
	8-Nov-2018	/water/complexes aq-ohwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-709.8903708; Eh

Results 11401-11410 of 104592 (Search time: 0.024 seconds).