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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Feb-2018	Compound6	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-5979.48907113; Eh
10-Dec-2018	d01-a3pmo12-opt-pcm-1e_com	Lang, Zhong Ling	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	UB3LYP	-	-4163.34850905; Eh
10-Dec-2018	d01-a3pmo12-opt-pcm_com	Lang, Zhong Ling	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	RB3LYP	-	-4163.19533810; Eh
16-Feb-2018	Compound7	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-6267.36901769; Eh
16-Feb-2018	PCo4_S2prime_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.53814518; Eh
20-Nov-2020	GD2Fe4O_7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.58276659; Eh
16-Feb-2018	PCo4_S2prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7086.53814541; Eh
16-Feb-2018	VCo4_S2_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7216.08430553; Eh
7-Oct-2020	1a	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-3616.85678352; Eh
16-Feb-2018	Compound4	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UB3LYP	-	-6168.78056207; Eh

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