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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/1butyne/Pd/111/9H C4H7TtoC4H8T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-330.03170247; eV
	22-Jun-2018	/12Enol_Acetol TS_12enolH_12enol	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1138.86133041; eV
	22-Jun-2018	/molecules propen_2_ol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-55.54238333; eV
	22-Jun-2018	/molecules ethanol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-46.96693650; eV
	22-Jun-2018	/molecules H2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	PBE	-	-14.21918164; eV
	8-May-2017	Pt-3-15	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-327.38702707; eV
	8-Nov-2018	/water/complexes aq-h2k_new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-29.4519031; Eh
	12-Feb-2019	sa-AuCo-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-163.96044666; eV
	8-May-2017	Pd-4-38	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-282.99228342; eV
	22-Jun-2018	/PG_Propen_2_ol TS_PGa_P2ol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1146.32595526; eV

Results 22021-22030 of 104508 (Search time: 0.013 seconds).