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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Oct-2017	/DFT/Methanol 3	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.72240129; Eh
27-Oct-2017	/DFT/Water 3	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-23.12912893; Eh
27-Oct-2017	/DFT/Pathway_3 3_2_2_broken_symmetry	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
29-Feb-2016	FCb-cis-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2464.20248021; Eh
27-Oct-2017	/DFT/Water TS3_1	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-23.09350798; Eh
28-Nov-2017	ol-RuCd-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-356.25948923; eV
3-Nov-2017	Pd-TPP_TS1	Fako, Edvin	vasp; 5.4.4; 27Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	-	-	-524.32077792; eV
8-May-2017	Ru-2-19	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	-	-	-353.74622269; eV
27-Oct-2017	/DFT/Methanol 3_2_1	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.71919655; Eh
28-Nov-2017	ol-RuAg-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-357.76972238; eV

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