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Showing results 21 to 36 of 36 < previous

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Oct-2017	/Path_a 1a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-29.17197170; Eh
	26-Oct-2017	/Path_a 1a_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-29.15213130; Eh
	26-Oct-2017	/Path_a 2a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-29.27047438; Eh
	26-Oct-2017	/Path_a 2a_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-29.24749316; Eh
	26-Oct-2017	/Path_a Mo14-HC2COO	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP; TZP	-
	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	-29.14261068; Eh
	26-Oct-2017	/Path_a TSa_	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP; TZP	-29.12969084; Eh
	26-Oct-2017	/Path_b 1b	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-29.26802624; Eh
	26-Oct-2017	/Path_b 1b_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-
	26-Oct-2017	/Path_b 2b	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-29.17158947; Eh
	26-Oct-2017	/Path_b 2b_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-29.15992143; Eh
	26-Oct-2017	/Path_b HC2COOH	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization Minimum	DFT	DZP	-1.65410198; Eh
	26-Oct-2017	/Path_b Mo14-N3CH2COO	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP; TZP	-
	26-Oct-2017	/Path_b TSb	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP; TZP	-29.13979688; Eh
	26-Oct-2017	/Path_b TSb_	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP; TZP	-29.12750256; Eh

Showing results 21 to 36 of 36 < previous