ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
3
4
5
6
7
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Oct-2023	O2,_dir_Ag20_abs7	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Geometry optimization	DFT	-	-52.16419245; eV
	24-Oct-2023	O2,_dir_Ag20_abs10	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Geometry optimization	DFT	-	-52.15806663; eV
	24-Oct-2023	1oxy,_dir_Ag20_GCN_2_67	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Geometry optimization	DFT	-	-47.67639562; eV
	24-Oct-2023	1oxy,_dir_Ag20_GCN_1_73	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Geometry optimization	DFT	-	-47.53294686; eV
	24-Oct-2023	more_than_7_edge,_not_most_stable_dir_Ag140_7oxy	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-385.68228784; eV
	24-Oct-2023	7oxy,_dir_Ag140_70xy_most_stable	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-385.82544013; eV
	24-Oct-2023	6oxy,_dir_Ag140_6oxy_4fold	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-380.12314115; eV
	24-Oct-2023	6oxy,_dir_Ag140_3fold_central_edges	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Geometry optimization	DFT	-	-379.00532604; eV
	24-Oct-2023	2oxy,_dir_Ag140_2oxy_fold	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-357.50350206; eV
	24-Oct-2023	2oxy,_dir_Ag140_2oxy_4fold_comb2	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-357.57381740; eV

Results 51-60 of 67 (Search time: 0.002 seconds).