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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2017	/Adsorption/niru/4x4/phenol_dissociated 3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.32404573; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol 1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.22088070; eV
	26-Oct-2017	/Other_Phosphines 5-I_T-PMePh2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2946.82830820; Eh
	26-Oct-2017	/Other_Phosphines 2-I-PMe2Ph	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2371.49605135; Eh
	2-Aug-2018	MDsnap_trimer2_1800	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.35043891; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol_dissociated 2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.79104756; eV
	17-Oct-2017	/Adsorption/niru/7x4 phenol_methoxy2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-539.42362242; eV
	17-Oct-2017	/Adsorption/niru/7x4 G9_2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-595.96773774; eV
	17-Oct-2017	/Adsorption/niru/7x4 D_2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-701.02853573; eV
	17-Oct-2017	/reactions/ni fs_a11	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-699.27883583; eV

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