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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2020	Fe4-SK-O-OH2_TS1B-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7076.15567806; Eh
16-Feb-2018	PCo4_S1_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.79384448; Eh
31-May-2018	ScGdO@C1(39631)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.28700673; Eh
31-May-2018	ScGdC2@C1(34647)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.51750024; Eh
31-May-2018	ScGdC2@C2v(39705)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.52717263; Eh
31-May-2018	ScGdO@C2v(9)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.33984590; Eh
31-May-2018	ScGdC2@C3v(8)-C82	Abella, Laura	ADF; 2013; 01	Geometry optimization	DFT	TZP; TZ2P	-27.55508098; Eh
16-Feb-2018	VCo4_S4_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7291.27296159; Eh
16-Feb-2018	VCo4_S1prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7217.23402842; Eh
16-Feb-2018	VCo4_TS_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7292.49247858; Eh

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