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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Jul-2018	/Isobutene/Pt/111/9H C4H8toC4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-375.51045212; eV
27-Oct-2017	/DFT/Pathway_3 3_2_3	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-46.67163996; Eh
27-Oct-2017	/DFT/Water 3_2_1	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.12908050; Eh
27-Oct-2017	/DFT/Pathway_3 3_4	Bandeira, Nuno	ADF; 2016	Geometry optimization	DFT	TZP; DZP	-46.69107987; Eh
29-Feb-2016	Int3b-cis-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.36818624; Eh
29-Feb-2016	Int3b-cis-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.31056520; Eh
29-Feb-2016	FCb-cis-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2464.26037111; Eh
27-Oct-2017	/DFT/Pathway_3 TS3_3_2_triplet_	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
3-Nov-2017	Ph-_B_-OH_2_H2O	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	-	-	-170.03125961; eV
12-Feb-2019	sa-RuFe-2011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-447.20962888; eV

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