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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-oircoph32_nhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-979.434713; Eh
	8-Nov-2018	/water/complexes aq-ohZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2424.6047638; Eh
	8-Nov-2018	/water/complexes aq-ohznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-342.9326477; Eh
	8-Nov-2018	/water/complexes aq-ok	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-103.6388283; Eh
	8-May-2019	/MnN4-H2O MnN4-H2O-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-670.14646528; eV
	23-Aug-2018	/gas methyl_but_ol+2h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-88.54902797; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads MC2_ads_Au_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-671.35059963; eV
	23-Aug-2018	/gas Toluene	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-92.87026501; eV
	4-Mar-2020	/singlet_triplet_mechanism/1ts_h2 1ts_h2	Petrus, Enric	ADF; 2016	Transition state	PBE	TZP	-
	23-Jul-2018	/Molecular_Dynamics Pt4O_MD	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Ab-Initio Molecular Dynamics	DFT	-	-383.45469560; eV

Results 13331-13340 of 103542 (Search time: 0.012 seconds).