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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/metal_frag aq-rhh2o5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-492.1801469; Eh
	9-Nov-2018	/water/metal_frag aq-nbnh24b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-280.8027454; Eh
	9-Nov-2018	/water/metal_frag aq-niph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-514.0653596; Eh
	9-Nov-2018	/water/metal_frag aq-ZrCl5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2348.5965309; Eh
	9-Nov-2018	/water/metal_frag aq-ticl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1438.9356062; Eh
	9-Nov-2018	/water/metal_frag aq-aucl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1516.3828649; Eh
	9-Nov-2018	/water/metal_frag aq-snme3b3lyp_noNe	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-122.9494048; Eh
	23-Jul-2018	/Isobutene/Pd/111/1H 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	-	-312.20551558; eV
	23-Jul-2018	/Isobutene/Pt/111/9H C4H9TtoC4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-375.80668816; eV
	23-Jul-2018	/1butene/Pt/100/1H C4H8toC4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-299.01991772; eV

Results 22671-22680 of 103529 (Search time: 0.013 seconds).