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Showing results 40058 to 40077 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/noDisp/ligands sin-scnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-491.1133992; Eh
9-Nov-2018	/noDisp/ligands sin-shb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-398.8244701; Eh
9-Nov-2018	/noDisp/ligands sin-sih3-b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-291.2822943; Eh
9-Nov-2018	/noDisp/ligands sin-xeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-15.5392821; Eh
9-Nov-2018	/noDisp/metal_frag sin-alcl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1623.2266997; Eh
9-Nov-2018	/noDisp/metal_frag sin-auph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-478.6693; Eh
9-Nov-2018	/noDisp/metal_frag sin-conh35bb3lyp_singlet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-427.6000762; Eh
9-Nov-2018	/noDisp/metal_frag sin-cro3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-312.6425513; Eh
9-Nov-2018	/noDisp/metal_frag sin-cunh33b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-366.458099; Eh
9-Nov-2018	/noDisp/metal_frag sin-fecl2b3lyp_sextet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1044.0508655; Eh
9-Nov-2018	/noDisp/metal_frag sin-fecl3-b3lyp_high	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1504.8045492; Eh
9-Nov-2018	/noDisp/metal_frag sin-FeCO4b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-577.2927568; Eh
9-Nov-2018	/noDisp/metal_frag sin-FeCO4b3lyp_test_singlet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-577.2758407; Eh
9-Nov-2018	/noDisp/metal_frag sin-hgi2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-176.4627777; Eh
9-Nov-2018	/noDisp/metal_frag sin-incl2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-922.0565403; Eh
9-Nov-2018	/noDisp/metal_frag sin-ircoph32b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-903.8292362; Eh
9-Nov-2018	/noDisp/metal_frag sin-kb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-28.1499549; 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	/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-nbnh24b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-280.7052428; Eh

Showing results 40058 to 40077 of 63196 < previous next >