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Showing results 3988 to 4007 of 62999 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Sep-2018	Al3+-AB-peptide_AMBER98SB	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; --mm	-	-1083.14180437; Eh
6-Sep-2018	Al3+-AB-peptide_CHARMM22	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; --mm	-	-1083.15553393; Eh
12-Dec-2016	/Al6Cr6_models/Cr0_0_6 Cr0_0_6	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.31547779; Eh
12-Dec-2016	/Al6Cr6_models/Cr0_1_5 Cr0_1_5	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32094304; Eh
12-Dec-2016	/Al6Cr6_models/Cr0_2_4 Cr_0_2_4	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32651486; Eh
12-Dec-2016	/Al6Cr6_models/Cr0_3_3 Cr0_3_3	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33044465; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_0_5 Cr1_0_5	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.31988896; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_1_4 Cr1_1_4	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32353328; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_2_3 Cr1_2_3	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33167715; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_3_2 Cr1_3_2	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33224762; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_0_4 Cr2_0_4	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32419478; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_1_3 Cr2_1_3	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32885507; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_2_2 Cr2_2_2	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33337025; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_3_1 Cr2_3_1a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33753091; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_3_1 Cr2_3_1b	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33755011; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_3_1 Cr2_3_1c	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33726434; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_0_3 Cr3_0_3	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33017311; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_1_2 Cr3_1_2	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33497243; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_2_1 Cr3_2_1	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33824358; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_2_1 Cr3_2_1a	Bandeira, Nuno	ADF; 2013; 01	Single point	DFT	-	-

Showing results 3988 to 4007 of 62999 < previous next >