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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/1butene/Ni/100/8H C4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-301.65883125; eV
	8-Nov-2018	/water/complexes aq-scnircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1395.197998; Eh
	8-Nov-2018	/water/complexes aq-piridinawco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-882.2492924; Eh
	8-Nov-2018	/water/complexes aq-piridinaznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-515.2650248; Eh
	8-Nov-2018	/water/complexes aq-scnauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-970.0443957; Eh
	8-Nov-2018	/water/complexes aq-piridinak	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-276.5833929; Eh
	8-Nov-2018	/water/complexes aq-scnk2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-519.4819332; Eh
	23-Jul-2018	/1butene/Pd/100/1H C4H9NT+HtoC4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-269.73564726; eV
	23-Jul-2018	/1butene/Pd/100/1H C4H9NT+H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-270.27618359; eV
	23-Jul-2018	/1butene/Ni/100/8H C4H8toC4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-300.65294013; eV

Results 12821-12830 of 104079 (Search time: 0.009 seconds).