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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni111/ts_calculation ts_2_3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-220.76279761; eV
	23-Aug-2018	/ni111/ts_calculation ts_5_6	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-227.54239183; eV
	2-Aug-2018	MDsnap_trimer1_380	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.17062073; eV
	23-Aug-2018	/ni3p1_ni2p/c2h2 2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-660.04917825; eV
	23-Aug-2018	/ni111/h fcc	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-192.06537273; eV
	6-Aug-2020	/workfunctions Co	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-245.79680124; eV
	13-Apr-2023	/hydride-formation Pt(111)-(3x3)-K-OH-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-339.77106987; eV
	7-Feb-2018	/BP_Opt/LaPr/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
	7-Feb-2018	/SpinOrbit/PrLu/Inv Inv	González Fabra, Joan	ADF; 2017	Single point	DFT	TZP	-
	8-Nov-2018	/water/complexes aq-pcl3pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2536.7280284; Eh

Results 11051-11060 of 104592 (Search time: 0.149 seconds).