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

Search

previous
1
...
1146
1147
1148
1149
1150
1151
1152
...
3830
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-211.99738096; eV
	19-Jan-2022	/benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-178.79207746; eV
	19-Jan-2022	/benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-290.75271630; eV
	17-May-2021	/CO-frequencies Cu(100)-H-hollow-100ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-21.28639069; eV
	17-May-2021	/CO-frequencies Cu(100)-H-top-100ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-20.55140143; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-O-CHCH2COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-179.48940176; eV
	5-May-2020	Odes-freq-site-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1840.90135700; eV
	17-May-2021	/CO-frequencies frq-Cu(100)-carbonate-monodentate-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-348.55413093; eV
	17-May-2021	/CO-frequencies frq-Cu(100)-carbonate-bidentate-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-350.93525094; eV
	19-Jan-2022	/benchmark-Hubbard 3O-doped-Ni(100)-3x3-Clean-PBE-no-U	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-387.74027163; eV

Results 11481-11490 of 38295 (Search time: 0.017 seconds).