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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes hemno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-332.425995206; Eh
	9-Nov-2018	/water/ligands aq-cob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-113.3160252; Eh
	9-Nov-2018	/water/ligands aq-heb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2.9070525; Eh
	4-Jan-2022	/Isomerization/opt/Single_Points TS1_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2755.3929315; Eh
	9-Nov-2018	/noDisp/metal_frag sin-ticl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1438.7824376; Eh
	9-Nov-2018	/noDisp/metal_frag sin-mno3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-329.5054629; Eh
	9-Nov-2018	/vacuum/complexes heircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-906.751347792; Eh
	9-Nov-2018	/noDisp/metal_frag sin-snme3b3lyp_noNe	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-122.855759; Eh
	9-Nov-2018	/noDisp/complexes sin-xek_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-43.682927; Eh
	9-Nov-2018	/water/ligands aq-cnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-92.9675474; Eh

Results 14681-14690 of 104583 (Search time: 0.011 seconds).