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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Oct-2023	/Co3O4 Co3O4_Co_diss_dft-u_vacc	Benzidi, Hind	vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex	Single point	DFT	-	-626.99682270; eV
	2-Oct-2023	/CoSO4 CoSO4_defect	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex	Geometry optimization	DFT	-	-251.72278062; eV
	2-Oct-2023	/CoSO4 CoSO4_bulk	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex	Geometry optimization	DFT	-	-297.00353315; eV
	2-Oct-2023	/Co3O4 Co3O4_Co_diss	Benzidi, Hind	vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex	Single point	DFT	-	-693.42086038; eV
	31-Jan-2022	/MECP_Cluster_(O)/MECP_Co-OH IS_Co-OH_MECP_Cluster_(O)_	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.47943474; Eh
	21-Jun-2023	TS1b_-2b_	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1692.30173287; Eh
	21-Jun-2023	Int1a	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2351.01259637; Eh
	21-Jun-2023	Int2a	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2351.03916199; Eh
	30-Oct-2023	/Single_Point II_c13_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5753939; Eh
	16-Feb-2023	/M_S_din6_as_c2_35/Ni_S_din6_as_c2_35 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-603.98545043; eV

Results 29541-29550 of 103542 (Search time: 0.017 seconds).