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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Oct-2018	MgnOH1	Chuong Nguyën, Huu	QuantumEspresso;	Single point	pbe	Ultrasoft; PAW	-185842.017451; eV
	30-Oct-2018	MgnO1	Chuong Nguyën, Huu	QuantumEspresso;	Single point	pbe	Ultrasoft; PAW	-185805.781007; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H9NTtoC4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-325.22801341; eV
	23-Jul-2018	/1butene/Pd/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	-	-324.96761207; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-325.96730047; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-325.39412374; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H8toC4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-324.97306441; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H8toC4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-324.84874486; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-326.19590756; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-325.49962322; eV

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