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 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	-
8-May-2017	Ru-6-12	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-345.78516487; eV
16-Jan-2026	/FG_dataset/group2/pt/111 pt-4803-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-349.33188537; eV
17-Oct-2017	/reactions/ni B	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-698.06939772; eV
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
17-Oct-2017	/reactions/ni C	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-697.54405760; eV
17-Oct-2017	/reactions/ni is_a21	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-536.44407979; eV
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 Amide_Product	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.21284734; Eh

Results 18961-18970 of 104510 (Search time: 0.014 seconds).