ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Oct-2017	/DFT/Pathway_1 1_5	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-
27-Oct-2017	/DFT/Pathway_1 TS1_3_BS	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-45.91479900; Eh
27-Oct-2017	/DFT/Pathway_1 1_2_triplet	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
27-Oct-2017	/DFT/Pathway_1 1_7_Kubas_di-hydride_attempt_S=1	Bandeira, Nuno	ADF; 2016	Geometry optimization	DFT	TZP; DZP	-45.48058199; Eh
27-Oct-2017	/DFT/Pathway_2 TS2_1_spin_restricted	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-46.64045235; Eh
27-Oct-2017	/DFT/Pathway_1 1_4	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-45.95756126; Eh
27-Oct-2017	/DFT Amide_Product	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.21284734; Eh
27-Oct-2017	/DFT/Pathway_2 TS2_1_BS	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-46.64052834; Eh
27-Oct-2017	/DFT/Pathway_2 TS2_1a	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-46.63132693; Eh
27-Oct-2017	/DFT/Pathway_3 3_2_3_triplet	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-

Results 1-10 of 44 (Search time: 0.001 seconds).