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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 hemosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1267.24930224; Eh
	9-Nov-2018	/water/ligands aq-fenilb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-231.7028466; Eh
	9-Nov-2018	/noDisp/complexes sin-bpinmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1518.6481433; Eh
	9-Nov-2018	/noDisp/complexes sin-xezncl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1623.533918; Eh
	9-Nov-2018	/noDisp/complexes sin-bpinoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-570.0642331; Eh
	31-Oct-2018	Ni11	Chuong Nguyën, Huu	QuantumEspresso;	Single point	pbe	Ultrasoft	-201778.736391; eV
	9-Nov-2018	/noDisp/metal_frag sin-mosh3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1264.3351194; Eh
	9-Nov-2018	/noDisp/metal_frag sin-niph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-514.0517579; Eh
	9-Nov-2018	/water/ligands aq-nchb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-93.4337499; Eh
	9-Nov-2018	/water/ligands aq-brb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-13.5744846; Eh

Results 14651-14660 of 104583 (Search time: 0.011 seconds).