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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/slab slab	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-337.61769690; eV
	8-Nov-2018	/water/complexes aq-sime3ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1848.4244136; Eh
	17-Oct-2017	/reactions/ni fs_a13	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-697.42823160; eV
	17-Oct-2017	/reactions/ni E	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-691.53931007; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol_dissociated 6	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.20052363; eV
	8-Nov-2018	/water/complexes aq-sime3wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1043.3437084; Eh
	17-Oct-2017	/Adsorption/niru/4x4/phenol_dissociated 5	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.60416867; eV
	17-Oct-2017	/Adsorption/niru/7x4 G9_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-596.09208494; eV
	17-Oct-2017	/reactions/ni ts_b13	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-696.82874389; eV
	29-Feb-2016	Scan3a-trans-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	-	6-31G*	-3792.32284226; Eh

Results 18901-18910 of 104512 (Search time: 0.011 seconds).