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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
10-Mar-2021	/SILVER/TS 33pin-Ag-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2934.48172686; Eh
14-Oct-2021	/STEP-A/iPrOH A-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-937.544014324; Eh
14-Oct-2021	/STEP-A/iPrOH B-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1131.36876583; Eh
14-Oct-2021	/STEP-A/iPrOH B2neop2-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-743.714371936; Eh
14-Oct-2021	/STEP-A/iPrOH BneopOiPr	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-565.629402451; Eh
14-Oct-2021	/STEP-A/iPrOH BpinBneop-OiPr	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-976.866669964; Eh
14-Oct-2021	/STEP-A/iPrOH C-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1131.37513200; Eh
14-Oct-2021	/STEP-A/iPrOH E-1-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-759.450973430; Eh
14-Oct-2021	/STEP-A/iPrOH OiPr	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-193.764169360; Eh
14-Oct-2021	/STEP-A/iPrOH Product-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-720.132793607; Eh
14-Oct-2021	/STEP-A/iPrOH TSA-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1696.97325961; Eh
14-Oct-2021	/STEP-A/iPrOH TSB-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1131.33608896; Eh

Showing results 586 to 605 of 829 < previous next >