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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-shhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-575.3758619; Eh
	9-Nov-2018	/noDisp/complexes sin-ohgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-251.6413132; Eh
	9-Nov-2018	/vacuum/complexes h2soso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-714.877852624; Eh
	5-Nov-2018	2	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-872.61506037; eV
	9-Nov-2018	/noDisp/complexes sin-piridinaaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1764.723597; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2644.0828087; Eh
	9-Nov-2018	/noDisp/complexes sin-ph3hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-519.6064457; Eh
	9-Nov-2018	/noDisp/complexes sin-ncshgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-667.6227819; Eh
	16-Jan-2026	/FG_dataset/group2/ni/111 ni-3801-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-308.36855826; eV
	9-Nov-2018	/noDisp/complexes sin-ofenofecl2sextup_new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1274.1484016; Eh

Results 14851-14860 of 104583 (Search time: 0.01 seconds).