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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2017	Pd-2501	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-278.12682747; eV
	23-Jul-2018	/1butyne/Ni/111/9H C4H7NTtoC4H8NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-338.68408013; eV
	23-Jul-2018	/1butyne/Ni/111/9H C4H6toC4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-338.50729755; eV
	23-Jul-2018	/1butyne/Ni/111/9H C4H8NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-339.53205065; eV
	27-Jun-2018	defect-L-ethyl-ethylene-TS_(ls-L-TS7)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4834.33474844; eV
	27-Jun-2018	defect-L-ethyl-ethylene_(ls-L-7)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4835.28640654; eV
	27-Jun-2018	defect-L-butene_(L-9)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Frequencies	PBE	-	-4835.27747876; eV
	27-Jun-2018	defect-L-CO-2	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4784.63991075; eV
	8-May-2017	Pd-4-16	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-282.17277386; eV
	8-May-2017	Pd-3-05	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-286.92078590; eV

Results 11921-11930 of 104079 (Search time: 0.009 seconds).