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Showing results 564 to 583 of 819 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
23-Jan-2023	/ScY@C3v(8)-C82 ScY@C3v(8)-C82	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.87444552; Eh
10-Mar-2021	/SILVER 1apin-Ag	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1998.8175489; Eh
10-Mar-2021	/SILVER 2a2pin-Ag	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2409.42769372; Eh
10-Mar-2021	/SILVER 33pin-Ag	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2820.0362567; Eh
10-Mar-2021	/SILVER/TS 1apin-Ag-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2113.27363144; Eh
10-Mar-2021	/SILVER/TS 2a2pin-Ag-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2523.87545251; Eh

Showing results 564 to 583 of 819 < previous next >