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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Oct-2017	/Organic_path_a 2a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.15348850; Eh
26-Oct-2017	/Path_a TSa	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP; TZP	-29.14261068; Eh
26-Oct-2017	/Organic_path_a TSa	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP	-4.02814516; Eh
26-Oct-2017	/Path_a Mo14-HC2COO	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP; TZP	-
26-Oct-2017	/Path_a 1a_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-29.15213130; Eh
26-Oct-2017	/Path_a 1a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-29.17197170; Eh
26-Oct-2017	/Path_a N3CH2COOH	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-2.37019365; Eh
26-Oct-2017	/Path_a TSa_	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP; TZP	-29.12969084; Eh
16-Jul-2018	/Ru-PMe-OAc-Cl TS-4m-I4xm	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	sdd; 6-31+g*	-1976.14790213; Eh
2-Aug-2018	MDsnap_trimer2_3280	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.39589745; eV

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