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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2020	GD3H2O	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GENECP	-76.4251353127; Eh
16-Feb-2018	VCo4_S3_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7291.89649374; Eh
21-Jul-2016	Sc2C2@Cs(hept)-C88_orientation_1	Abella, Laura	ADF; 2012; 01	Geometry optimization	DFT	TZP	-29.12107555; Eh
21-Jul-2016	Sc2C2@D2(35)-C88	Abella, Laura	ADF; 2012; 01	Geometry optimization	DFT	TZP	-29.14721399; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_neutral	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.41488913; Eh
20-Jul-2018	/Cr2Zn/Exp CASSCF_S=0	Spivak, Mariano	Molcas; 8.0	Single point	CASSCF	-	-
16-Feb-2018	PCo4_S1prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7087.26848756; Eh
16-Feb-2018	PCo4_S4_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7161.30688443; Eh
16-Feb-2018	VCo4_S3prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7292.52608941; Eh
21-Jul-2016	Sc2@C2(44)-C90	Abella, Laura	ADF; 2012; 01	Geometry optimization	DFT	TZP	-29.15063412; Eh

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