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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_mono_1620	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.96365463; eV
	2-Aug-2018	MDsnap_mono_880	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.00491399; eV
	30-Aug-2018	large_basis_TS-A-5-6-Cl_NiITMe2_ossts_PhCl_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-1628.46336906; Eh
	30-Aug-2018	large_basis_TS-B-5-6-I_NiIMes2_ossts_PhI_t_ossts_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2261.50730351; Eh
	30-Aug-2018	large_basis_B-3-I_tetNiIPhIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2261.54374849; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m2-t-ZnZrOx-vac-s-14	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.35302758; eV
	30-Aug-2018	large_basis_IMes_IMes_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-924.480889126; Eh
	27-Jun-2023	smC-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-959.516696865; Eh
	30-Aug-2018	large_basis_PhI_PhI_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-243.107614001; Eh
	2-Aug-2018	MDsnap_mono_1200	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.19164476; eV

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