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Showing results 13125 to 13144 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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/Pathway_3 3_2_3_single_point	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
27-Oct-2017	/DFT/Pathway_3 3_2_3_triplet	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
27-Oct-2017	/DFT/Pathway_3 3_3_3	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.44427102; Eh
27-Oct-2017	/DFT/Pathway_3 3_3_3_plus_product	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-46.67774979; Eh
27-Oct-2017	/DFT/Pathway_3 3_4	Bandeira, Nuno	ADF; 2016	Geometry optimization	DFT	TZP; DZP	-46.69107987; Eh
27-Oct-2017	/DFT/Pathway_3 TS3_1	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-23.29046358; Eh
27-Oct-2017	/DFT/Pathway_3 TS3_3_1	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-46.63839251; Eh
27-Oct-2017	/DFT/Pathway_3 TS3_3_2	Bandeira, Nuno	ADF; 2016	Single point TS	DFT	TZP; DZP	-
27-Oct-2017	/DFT/Pathway_3 TS3_3_2_triplet_	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
27-Oct-2017	/DFT/Pathway_3 TS3_3_4	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-23.43900619; Eh
27-Oct-2017	/DFT/Water 3	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-23.12912893; 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/Water 3_2_2	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-46.27586050; Eh
27-Oct-2017	/DFT/Water 3_2_2_	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
27-Oct-2017	/DFT/Water 3_4_1	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-46.29931999; Eh
27-Oct-2017	/DFT/Water 3_4_2	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.01897271; Eh
27-Oct-2017	/DFT/Water TS3_1	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-23.09350798; Eh
27-Oct-2017	/DFT/Water TS3_3_1	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-46.26625739; Eh
31-Jan-2017	DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	D95(d); SDD	-4259.64360060; Eh

Showing results 13125 to 13144 of 63063 < previous next >