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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2018	defect-L-butene_(ls-L-9)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4835.83292497; eV
	27-Jun-2018	defect-L-butyl_(L-8)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4835.01456984; eV
	8-May-2017	Pd-9-02	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-267.46190569; eV
	23-Jul-2018	/1butyne/Pd/100/1H C4H7NT+HtoC4H8NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-274.04526776; eV
	27-Jun-2018	defect-T-butyl-TS_(T-TS8)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4836.50209869; eV
	27-Jun-2018	1ru-butene	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4827.09898229; eV
	27-Jun-2018	defect-L-formyl-1	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Frequencies	PBE	-	-4784.98478478; eV
	8-May-2017	Pd-3-06	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-286.01418340; eV
	23-Jul-2018	/1butyne/Pd/100/1H C4H8T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-275.05816362; eV
	8-May-2017	Cu-1-02	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-181.00366803; eV

Results 22291-22300 of 104508 (Search time: 0.014 seconds).