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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes nme3k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-202.666927904; Eh
	29-Jan-2018	t_2a-2´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-3077.72231883; Eh
	29-Jan-2018	t_8-9_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-3504.75020366; Eh
	29-Jan-2018	t3_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3077.73596707; Eh
	29-Jan-2018	t10	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3197.69353339; Eh
	6-Aug-2020	/workfunctions Ni	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-188.27101909; eV
	27-Jun-2023	E-D2jp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2023.28222962; Eh
	8-Nov-2018	/water/complexes aq-piridinaircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1152.3010753; Eh
	8-Nov-2018	/water/complexes aq-scnfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1068.5357423; Eh
	9-Nov-2018	/vacuum/complexes nme3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-751.822612098; Eh

Results 10871-10880 of 104592 (Search time: 0.009 seconds).