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Showing results 1039 to 1058 of 1445 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jul-2016	Sc2C2@D2(35)-C88	Abella, Laura	ADF; 2012; 01	Geometry optimization	DFT	TZP	-29.14721399; Eh
1-Mar-2016	Sc2O@Td(2)-C76_optimization	Abella, Laura	ADF; 2012; 01	Geometry optimization	DFT	TZP; TZ2P	-25.00749065; Eh
8-May-2018	/Sc3N@C80 Sc3N@C80_2	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-62.44533274; Eh
17-Jul-2018	ScGd@C84	Abella, Laura	ADF; 2013; 01	Single point Minimum	DFT	TZP; TZ2P	-
17-Jul-2018	ScGd@C84_ipr_21	Abella, Laura	ADF; 2013; 01	Single point Minimum	DFT	TZP; TZ2P	-
17-Jul-2018	ScGd@C84_ipr_23	Abella, Laura	ADF; 2013; 01	Single point Minimum	DFT	TZP; TZ2P	-
31-May-2018	ScGdC2@C1(34647)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.51750024; Eh
31-May-2018	ScGdC2@C1(36652)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.50153281; Eh
31-May-2018	ScGdC2@C1(39631)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.52842690; Eh
31-May-2018	ScGdC2@C2v(39705)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.52717263; Eh
31-May-2018	ScGdC2@C2v(9)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.55479204; Eh
31-May-2018	ScGdC2@C3v(8)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.55508098; Eh
31-May-2018	ScGdC2@Cs(6)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.55416604; Eh
31-May-2018	ScGdO@C1(34647)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.27615121; Eh
31-May-2018	ScGdO@C1(36652)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.26692325; Eh
31-May-2018	ScGdO@C1(39631)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.28700673; Eh
31-May-2018	ScGdO@C2v(39705)-C82_	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.30271180; Eh
31-May-2018	ScGdO@C2v(9)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.33984590; Eh
31-May-2018	ScGdO@C3v(8)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.34336247; Eh
31-May-2018	ScGdO@Cs(6)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.34102115; Eh

Showing results 1039 to 1058 of 1445 < previous next >