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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-defects-OH Ni(711)-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.60537910; eV
	16-Oct-2020	/Rh/Vb MM3-11-transcyclopropanation-CHD-TSopt-LESS	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	24-Jan-2020	/opt_freq/Pt/CH2Br2 top_top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-219.72306111; eV
	24-Jan-2020	/opt_freq/Pt/CHBr hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-214.78060968; eV
	24-Jan-2020	/opt_freq/Pt/CH top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-210.56366085; eV
	25-Aug-2020	/Ni_dppf_alkyl/TS_Ni_Br_CH2CH2Ph_dppf_bH_elim G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-7652.3187041; Eh
	25-Aug-2020	/Ni_dppf_alkyl/NiClHdppf G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5228.6466055; Eh
	25-Aug-2020	/Ni_dppf_alkyl/PhCH2CH2Cl G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-770.6126604; Eh
	18-Feb-2021	/Butanone Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.538240126; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m6-m-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	-	-432.04626424; eV

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