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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water//water complexes aq-brwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-647.5070947; Eh
	9-Nov-2018	/noDisp/complexes sin-hecunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-369.367084; Eh
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_4_5_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-675.25342002; eV
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_3_4	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-667.51837383; eV
	1-Oct-2019	/Relax Relaxation	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-231.10663243; eV
	9-Nov-2018	/noDisp/complexes sin-scnZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2839.5523578; Eh
	9-Nov-2018	/noDisp/complexes sin-sauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-877.2067725; Eh
	9-Nov-2018	/noDisp/complexes sin-henbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-283.6137245; Eh
	9-Nov-2018	/noDisp/complexes sin-healcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1626.1350953; Eh
	23-Aug-2018	/ni3p1_ni2p/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	-	-666.35784777; eV

Results 14301-14310 of 104583 (Search time: 0.012 seconds).