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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jun-2018	/molecules hydroxypropanal	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-62.08690912; eV
	22-Jun-2018	/molecules acetaldehyde	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-39.15772773; eV
	22-Jun-2018	/molecules 1_propanol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-63.55931049; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/Ag_metal_ads MC2_diss_Ag_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-584.65232915; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/Ag_metal_ads MC2_ads_Ag_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-534.66147529; eV
	22-Dec-2017	vac-Ot_Mo(IV)_3x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-1075.89268020; eV
	22-Dec-2017	Vac-Ot_2xMo(V)-DOS	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-1072.95355319; eV
	22-Dec-2017	clean-surface_3x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-722.49658703; eV
	22-Dec-2017	clean-surface_2x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-481.65963128; eV
	22-Dec-2017	Clean-surface-DOS	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-1080.95155601; eV

Results 391-400 of 583 (Search time: 0.002 seconds).