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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2018	PCo4_S1prime_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7087.26843352; Eh
	20-Nov-2020	Fe4-SK-OH2_-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.07571755; Eh
	20-Nov-2020	GD3Fe4OH_7_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.88386026; Eh
	16-Feb-2018	PCo4_S1_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.79384448; Eh
	21-Jul-2020	/U2N_complex/U2N_neutral U2N_neutral	Rosello, Yannick	ADF; 2019; 302	Geometry optimization	PBE0 == Not Default ==	TZP	-50.32921776; Eh
	21-Jul-2020	/U2N_complex/U2N_cation U2N_cation	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE0 == Not Default ==	TZP	-50.11521345; Eh
	21-Jul-2020	/U2N_complex/U2N_anion U2N_anion	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE0 == Not Default ==	TZP	-50.35258961; Eh
	23-Apr-2018	/ADF17_calculations/Opt Sii_freqs	Roser, Morales	ADF; 2017	Single point TS	DFT	TZP	-
	20-Jul-2018	/Cr2Zn/Exp CASSCF_S=4	Spivak, Mariano	Molcas; 8.0	Single point	CASSCF	-	-
	20-Nov-2020	GD2FeOHFe2FeOH_8_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.78329308; Eh

Results 101-110 of 2546 (Search time: 0.001 seconds).