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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	16-Oct-2020	/Rh/VII MM3-33-cisdistal-to-CHDprod-MORE	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	24-Jan-2020	/opt_freq/Pt/CH3 top1	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-219.58500414; eV
	24-Jan-2020	/opt_freq/Pt/CH3 fcc2	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-218.89397807; eV
	24-Jan-2020	/opt_freq/Pt/CH2 hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-216.11873051; eV
	25-Aug-2020	/Ni_dppf_alkyl/Ni_I_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-8348.9964903; Eh
	25-Aug-2020	/Ni_dppf_alkyl/PhCH2CH2Cl G16_SP_Benzene_BB_as_radanion	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-770.6109673; Eh

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