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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i221105+i111101-i332208+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-174.96461420; eV
	29-Jul-2021	i221104+i130101-i351205+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-173.21959188; eV
	29-Jul-2021	i221104+i130101-i351107+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-173.63713899; eV
	30-May-2021	/benchmarking/BP86_D3_6_311+Gdp dppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-311+G(D,P) GENECP	-3259.6427815; Eh
	29-Jul-2021	i221104+i121101-i34210a+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.08664153; eV
	29-Jul-2021	i221104+i121101-i34220b+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.45859257; eV
	29-Jul-2021	i221105+i111101-i33210a+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-174.45900752; eV
	29-Jul-2021	i221105+i110101-i33110c+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-167.75913864; eV
	29-Jul-2021	i221105+i101101-i322205+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-171.29445449; eV
	27-Jun-2023	Z-D1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1364.56748119; Eh

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