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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	small_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G*	-2552.42692072; Eh
	30-Aug-2018	small_basis_B-3-Cl_cis-NiClPhIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2709.79536616; Eh
	30-Aug-2018	small_basis_B-3-Br_cis-NiBrPhIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2262.77718946; Eh
	30-Aug-2018	small_basis_D-6-Cl_NiClIPhen2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-2006.31738786; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m2-t-ZnZrOx-vac-s-16	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.50442883; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_form_Au100CeO2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Improved Dimer Method	DFT	-	-1598.24438467; eV
	2-Aug-2018	MDsnap_mono_4840	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.11462129; eV
	30-Aug-2018	small_basis_TS-D-2-3-Cl_NiIPhen2_eta2_PhCl_scan_s18ets	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G*	-2237.90295085; Eh
	30-Aug-2018	small_basis_TS-C-2-3-Cl_NiIXy2_OA_PhCl	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G*	-2552.44396796; Eh
	30-Aug-2018	small_basis_D-4-Cl_trans-NiClPhIPhen2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2237.98419847; Eh

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